(3E)-3-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-[(methylsulfanyl)methoxy]oxolan-2-one

• ChemBase ID: 304820
• Molecular Formular: C22H34O3S
• Molecular Mass: 378.56856
• Monoisotopic Mass: 378.22286595
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)C/C=C/1\C(COC1=O)OCSC)C)(C)C
• Canonical SMILES: CSCOC1COC(=O)/C/1=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C
• InChI: InChI=1S/C22H34O3S/c1-15-7-10-19-21(2,3)11-6-12-22(19,4)17(15)9-8-16-18(25-14-26-5)13-24-20(16)23/h8,17-19H,1,6-7,9-14H2,2-5H3/b16-8+/t17-,18?,19-,22+/m0/s1
• InChIKey: OQVOPTGDIFAAGT-KEPKVTKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-[(methylsulfanyl)methoxy]oxolan-2-one
• IUPAC Traditional name: (3E)-3-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethylidene}-4-[(methylsulfanyl)methoxy]oxolan-2-one
• Synonyms: NPD-N; Isocoronarin D methylthiomethyl ether

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.514442
• LogD (pH = 7.4): 5.514442
• Log P: 5.514442
• Molar Refractivity: 108.4581 cm^3
• Polarizability: 43.105995 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil