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866030-35-5

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Basic Information
CAS No.: 866030-35-5
Name: [(1S,3S)-3-[[4-Methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S, 4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamic Acid 1,1-tert-Butyl Ester
Article Data: 20
Molecular Structure:
Molecular Structure of 866030-35-5 ([(1S,3S)-3-[[4-Methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S, 4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamic Acid 1,1-tert-Butyl Ester)
Formula: C30H49NO7
Molecular Weight: 535.722
Synonyms: 2-Methyl-2-propanyl {(1S,3S)-1-[(2S,4S)-4-isopropyl-5-oxotetrahydro-2-furanyl]-3-[4-methoxy-3-(3-methoxypropoxy)benzyl]-4-methylpentyl}carbamate;
Density: 1.057 g/cm3
Boiling Point: 650.438 °C at 760 mmHg
Flash Point: 347.172 °C
PSA: 92.32000
LogP: 6.18720
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Specification

The [(1S,3S)-3-[[4-Methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamic acid tert-butyl ester, with the CAS registry number 866030-35-5, is also known as Aliskiren-AKG. It belongs to the product categories of Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C30H49NO7 and molecular weight is 535.35. What's more, its systematic name is called 2-Methyl-2-propanyl {(1S,3S)-1-[(2S,4S)-4-isopropyl-5-oxotetrahydro-2-furanyl]-3-[4-methoxy-3-(3-methoxypropoxy)benzyl]-4-methylpentyl}carbamate. It can be used as intermediates in the preparation of Aliskiren.

Physical properties about [(1S,3S)-3-[[4-Methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamic acid tert-butyl ester are: (1)ACD/LogP: 5.209; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.21; (4)ACD/LogD (pH 7.4): 5.21; (5)ACD/BCF (pH 5.5): 5354.44; (6)ACD/BCF (pH 7.4): 5354.23; (7)ACD/KOC (pH 5.5): 16240.73; (8)ACD/KOC (pH 7.4): 16240.13; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 92.32 Å2; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 148.349 cm3; (15)Molar Volume: 506.725 cm3; (16)Surface Tension: 37.81 dyne/cm; (17)Density: 1.057 g/cm3; (18)Flash Point: 347.172 °C; (19)Enthalpy of Vaporization: 95.866 kJ/mol; (20)Boiling Point: 650.438 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N[C@H]([C@H]1OC(=O)[C@@H](C1)C(C)C)C[C@H](Cc2ccc(OC)c(OCCCOC)c2)C(C)C
(2) InChI: InChI=1S/C30H49NO7/c1-19(2)22(15-21-11-12-25(35-9)27(16-21)36-14-10-13-34-8)17-24(31-29(33)38-30(5,6)7)26-18-23(20(3)4)28(32)37-26/h11-12,16,19-20,22-24,26H,10,13-15,17-18H2,1-9H3,(H,31,33)/t22-,23-,24-,26-/m0/s1
(3) InChIKey: CYUJPKOZIGBPOO-IGRGDXOOSA-N