(6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one

C20H30O3 — CID 70676981

IUPAC(6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
SMILESC/C(=C\CC(C)(C)CO)[C@H]1CC[C@@H]2CCC=C3C(=O)OC[C@@H]3[C@H]21
InChIInChI=1S/C20H30O3/c1-13(9-10-20(2,3)12-21)15-8-7-14-5-4-6-16-17(18(14)15)11-23-19(16)22/h6,9,14-15,17-18,21H,4-5,7-8,10-12H2,1-3H3/b13-9+/t14-,15+,17-,18+/m0/s1
InChIKeyHXFOLZMUTGEKQN-XBYJZVECSA-N
MW318.46 g/mol
LogP3.88
Rot. Bonds4

About (6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one

(6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one (PubChem CID 70676981) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one.

Molecular Properties

Compound Name(6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
PubChem CID70676981
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one
SMILESC/C(=C\CC(C)(C)CO)[C@H]1CC[C@@H]2CCC=C3C(=O)OC[C@@H]3[C@H]21
InChIInChI=1S/C20H30O3/c1-13(9-10-20(2,3)12-21)15-8-7-14-5-4-6-16-17(18(14)15)11-23-19(16)22/h6,9,14-15,17-18,21H,4-5,7-8,10-12H2,1-3H3/b13-9+/t14-,15+,17-,18+/m0/s1
InChIKeyHXFOLZMUTGEKQN-XBYJZVECSA-N
XLogP3.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one?
The IUPAC name of (6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one (CID 70676981) is (6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one.
What is the SMILES notation for (6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one?
The canonical SMILES for (6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one is C/C(=C\CC(C)(C)CO)[C@H]1CC[C@@H]2CCC=C3C(=O)OC[C@@H]3[C@H]21.
What is the InChIKey of (6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one?
The InChIKey is HXFOLZMUTGEKQN-XBYJZVECSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(9-10-20(2,3)12-21)15-8-7-14-5-4-6-16-17(18(14)15)11-23-19(16)22/h6,9,14-15,17-18,21H,4-5,7-8,10-12H2,1-3H3/b13-9+/t14-,15+,17-,18+/m0/s1.
What are the key properties of (6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one?
(6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one has a molecular weight of 318.46 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9S,9aR,9bR)-9-[(E)-6-hydroxy-5,5-dimethylhex-2-en-2-yl]-5,6,6a,7,8,9,9a,9b-octahydro-1H-azuleno[4,5-c]furan-3-one is sourced from PubChem (CID 70676981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).