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83036-62-8

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Basic Information
CAS No.: 83036-62-8
Name: (1aR,2S,5R,5aS,6S,8aS,9R)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,3,4,5,5a,6,9,10,10a-decahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl tetradecanoate
Article Data: 3
Molecular Structure:
Molecular Structure of 83036-62-8 ((1aR,2S,5R,5aS,6S,8aS,9R)-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,3,4,5,5a,6,9,10,10a-decahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl tetradecanoate)
Formula: C34H56O6
Molecular Weight: 558.799
Synonyms: (1aR,2S,5R,5aS,6S,8aS,9R)-5,5a-Dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,3,4,5,5a,6,9,10,10a-decahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl tetradecanoate;
Density: 1.12 g/cm3
Boiling Point: 642.1 °C at 760 mmHg
Flash Point: 192.1 °C
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Specification

The Tetradecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester, (1aR-(1aalpha,2beta,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-, with the CAS registry number 83036-62-8, is also known as AC1L4JOK. This chemical's molecular formula is C34H56O6 and molecular weight is 560.8048. What's more, its systematic name are the same which is called (1aR,2S,5R,5aS,6S,8aS,9R)-5,5a-Dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1a,2,3,4,5,5a,6,9,10,10a-decahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulen-6-yl tetradecanoate.

Physical properties about Tetradecanoic acid, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-6-yl ester, (1aR-(1aalpha,2beta,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))- are: (1)ACD/LogP: 8.36; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 8.36; (4)ACD/LogD (pH 7.4): 8.36; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 840106.88; (8)ACD/KOC (pH 7.4): 840088.38; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 71.06 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 157.44 cm3; (15)Molar Volume: 498.5 cm3; (16)Surface Tension: 48.3 dyne/cm; (17)Density: 1.12 g/cm3; (18)Flash Point: 192.1 °C; (19)Enthalpy of Vaporization: 108.57 kJ/mol; (20)Boiling Point: 642.1 °C at 760 mmHg; (21)Vapour Pressure: 3.39E-19 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1[C@H]3CC([C@@H](O)[C@]2(O)[C@@H](OC(=O)CCCCCCCCCCCCC)\C(=C/[C@]12[C@H](C)CC4[C@H]3C4(C)C)C)CO
(2) InChI: InChI=1/C34H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)40-31-22(2)20-33-23(3)18-26-28(32(26,4)5)25(30(33)38)19-24(21-35)29(37)34(31,33)39/h20,23-26,28-29,31,35,37,39H,6-19,21H2,1-5H3/t23-,24?,25+,26?,28+,29-,31+,33?,34+/m1/s1
(3) InChIKey: BGJQCVCRJRMOGD-YGSYFIBEBR