methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate

• ChemBase ID: 146201
• Molecular Formular: C19H26O3
• Molecular Mass: 302.40794
• Monoisotopic Mass: 302.18819469
• SMILES: C[C@]12CCC[C@]([C@@H]1CCc1c2cc(cc1)OC)(C)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)OC
• InChI: InChI=1S/C19H26O3/c1-18-10-5-11-19(2,17(20)22-4)16(18)9-7-13-6-8-14(21-3)12-15(13)18/h6,8,12,16H,5,7,9-11H2,1-4H3/t16-,18-,19+/m1/s1
• InChIKey: BSKWXDWRTACMCC-QRQLOZEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
• IUPAC Traditional name: methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
• Synonyms: Methyl O-methylpodocarpate; 甲基 O-甲基罗汉松酸酯

Database IDs

• CAS Number: 1231-74-9
• EC Number: 214-969-4
• PubChem SID: 162240400; 24888399
• PubChem CID: 10979572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.491978
• LogD (pH = 7.4): 4.491978
• Log P: 4.491978
• Molar Refractivity: 86.4855 cm^3
• Polarizability: 34.169624 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H26O3

DETAILS

Sigma Aldrich - 856126

Packaging
1 g in glass bottle