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3155-57-5

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Basic Information
CAS No.: 3155-57-5
Name: DIHYDROMETHYSTICIN
Article Data: 11
Molecular Structure:
Molecular Structure of 3155-57-5 (DIHYDROMETHYSTICIN)
Formula: C15H16O5
Molecular Weight: 276.289
Synonyms: 2-Heptenoicacid, 5-hydroxy-3-methoxy-7-[3,4-(methylenedioxy)phenyl]-, d-lactone (6CI,7CI);2H-Pyran-2-one, 5,6-dihydro-4-methoxy-6-[3,4-(methylenedioxy)phenethyl]- (8CI);(?à)-7,8-Dihydromethysticin;(?à)-Dihydromethysticin;DL-Dihydromethysticin;NSC 23878;
Density: 1.28 g/cm3
Melting Point: 118°
Boiling Point: 476.1 ºC at 760 mmHg
Flash Point: 214.1 ºC
PSA: 53.99000
LogP: 2.19370
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Specification

The IUPAC name of Dihydromethysticin is 2-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-methoxy-2,3-dihydropyran-6-one. With the CAS registry number 3155-57-5, it is also named as 6-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one. In addition, its molecular formula is C15H16O5 and its molecular weight is 276.28. 

The other characteristics of Dihydromethysticin can be summarized as: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)H bond acceptors: 5; (4)H bond donors: 0; (5)Freely Rotating Bonds: 4; (6)XLogP3-AA: 2.6; (7)Rotatable Bond Count: 4; (8)Exact Mass: 276.099774; (9)MonoIsotopic Mass: 276.099774; (10)Heavy Atom Count: 20; (11)Complexity: 392; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 71.07 cm3; (15)Molar Volume: 214.9 cm3; (16)Polarizability: 28.17×10-24cm3; (17)Surface Tension: 49.4 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 214.1 °C; (20)Enthalpy of Vaporization: 73.98 kJ/mol; (21)Boiling Point: 476.1 °C at 760 mmHg; (22)Vapour Pressure: 3.13E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C\1OC(CC(/OC)=C/1)CCc2ccc3OCOc3c2
(2)InChI:InChI=1/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3
(3)InChIKey:RSIWXFIBHXYNFM-UHFFFAOYAD
(4)Std. InChI:InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3
(5)Std. InChIKey:RSIWXFIBHXYNFM-UHFFFAOYSA-N