(4aR,5S,6S,8aS)-1,1,4a,6-tetramethyl-5-[(3R)-3-methylpentyl]-decahydronaphthalene

• ChemBase ID: 128001
• Molecular Formular: C20H38
• Molecular Mass: 278.51572
• Monoisotopic Mass: 278.29735122
• SMILES: C1CC([C@@H]2CC[C@@H]([C@@H]([C@@]2(C)C1)CC[C@H](C)CC)C)(C)C
• Canonical SMILES: CC[C@H](CC[C@H]1[C@@H](C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C
• InChI: InChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1
• InChIKey: LEWJAHURGICVRE-AISVETHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,5S,6S,8aS)-1,1,4a,6-tetramethyl-5-[(3R)-3-methylpentyl]-decahydronaphthalene
• IUPAC Traditional name: labdane
• Synonyms: Labdane

Database IDs

• CAS Number: 561-90-0
• PubChem SID: 162222317
• PubChem CID: 9548711
• CHEBI ID: 36505
• CHEMBL: 1087749
• Chemspider ID: 7827634
• Wikipedia Title: Labdane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.193307
• LogD (pH = 7.4): 7.193307
• Log P: 7.193307
• Molar Refractivity: 89.6516 cm^3
• Polarizability: 36.196136 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false