(1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one

C20H32O — CID 102445552

IUPAC(1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one
SMILESCC(C)=CC/C=C(\C)[C@H]1CC[C@@]2(C)CC(=O)[C@@H](C)CC[C@H]12
InChIInChI=1S/C20H32O/c1-14(2)7-6-8-15(3)17-11-12-20(5)13-19(21)16(4)9-10-18(17)20/h7-8,16-18H,6,9-13H2,1-5H3/b15-8+/t16-,17+,18+,20-/m0/s1
InChIKeyUGBNGEGMTBRTSC-BFLGVQHBSA-N
MW288.48 g/mol
LogP5.71
Rot. Bonds3

About (1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one

(1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one (PubChem CID 102445552) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one.

Molecular Properties

Compound Name(1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one
PubChem CID102445552
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one
SMILESCC(C)=CC/C=C(\C)[C@H]1CC[C@@]2(C)CC(=O)[C@@H](C)CC[C@H]12
InChIInChI=1S/C20H32O/c1-14(2)7-6-8-15(3)17-11-12-20(5)13-19(21)16(4)9-10-18(17)20/h7-8,16-18H,6,9-13H2,1-5H3/b15-8+/t16-,17+,18+,20-/m0/s1
InChIKeyUGBNGEGMTBRTSC-BFLGVQHBSA-N
XLogP5.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one?
The IUPAC name of (1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one (CID 102445552) is (1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one.
What is the SMILES notation for (1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one?
The canonical SMILES for (1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one is CC(C)=CC/C=C(\C)[C@H]1CC[C@@]2(C)CC(=O)[C@@H](C)CC[C@H]12.
What is the InChIKey of (1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one?
The InChIKey is UGBNGEGMTBRTSC-BFLGVQHBSA-N. The full InChI is InChI=1S/C20H32O/c1-14(2)7-6-8-15(3)17-11-12-20(5)13-19(21)16(4)9-10-18(17)20/h7-8,16-18H,6,9-13H2,1-5H3/b15-8+/t16-,17+,18+,20-/m0/s1.
What are the key properties of (1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one?
(1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one has a molecular weight of 288.48 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6S,8aR)-3a,6-dimethyl-1-[(2E)-6-methylhepta-2,5-dien-2-yl]-1,2,3,4,6,7,8,8a-octahydroazulen-5-one is sourced from PubChem (CID 102445552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).