1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone

C20H32O — CID 10924207

IUPAC1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone
SMILESCC(=O)[C@@H]1CC[C@H]2[C@H]1CC(C)=C[C@H]1[C@H](C(C)C)CC[C@@]12C
InChIInChI=1S/C20H32O/c1-12(2)15-8-9-20(5)18-7-6-16(14(4)21)17(18)10-13(3)11-19(15)20/h11-12,15-19H,6-10H2,1-5H3/t15-,16-,17-,18-,19-,20+/m0/s1
InChIKeyOAAVQRCGIFIQFT-RPZLJYRGSA-N
MW288.48 g/mol
LogP5.26
Rot. Bonds2

About 1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone

1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone (PubChem CID 10924207) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone
PubChem CID10924207
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone
SMILESCC(=O)[C@@H]1CC[C@H]2[C@H]1CC(C)=C[C@H]1[C@H](C(C)C)CC[C@@]12C
InChIInChI=1S/C20H32O/c1-12(2)15-8-9-20(5)18-7-6-16(14(4)21)17(18)10-13(3)11-19(15)20/h11-12,15-19H,6-10H2,1-5H3/t15-,16-,17-,18-,19-,20+/m0/s1
InChIKeyOAAVQRCGIFIQFT-RPZLJYRGSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone?
The IUPAC name of 1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone (CID 10924207) is 1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone is CC(=O)[C@@H]1CC[C@H]2[C@H]1CC(C)=C[C@H]1[C@H](C(C)C)CC[C@@]12C.
What is the InChIKey of 1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone?
The InChIKey is OAAVQRCGIFIQFT-RPZLJYRGSA-N. The full InChI is InChI=1S/C20H32O/c1-12(2)15-8-9-20(5)18-7-6-16(14(4)21)17(18)10-13(3)11-19(15)20/h11-12,15-19H,6-10H2,1-5H3/t15-,16-,17-,18-,19-,20+/m0/s1.
What are the key properties of 1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone?
1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone has a molecular weight of 288.48 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,6aR,7S,9aR,9bS)-5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl]ethanone is sourced from PubChem (CID 10924207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).