(3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one

C15H20O3 — CID 10900999

IUPAC(3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one
SMILESCO[C@]12C=CC[C@@H]3CCCC[C@@]3(O)C1=CC(=O)C2
InChIInChI=1S/C15H20O3/c1-18-14-7-4-6-11-5-2-3-8-15(11,17)13(14)9-12(16)10-14/h4,7,9,11,17H,2-3,5-6,8,10H2,1H3/t11-,14-,15-/m0/s1
InChIKeyJRBXVQCSSUWDBS-CQDKDKBSSA-N
MW248.32 g/mol
LogP2.15
Rot. Bonds1

About (3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one

(3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one (PubChem CID 10900999) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one.

Molecular Properties

Compound Name(3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one
PubChem CID10900999
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one
SMILESCO[C@]12C=CC[C@@H]3CCCC[C@@]3(O)C1=CC(=O)C2
InChIInChI=1S/C15H20O3/c1-18-14-7-4-6-11-5-2-3-8-15(11,17)13(14)9-12(16)10-14/h4,7,9,11,17H,2-3,5-6,8,10H2,1H3/t11-,14-,15-/m0/s1
InChIKeyJRBXVQCSSUWDBS-CQDKDKBSSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one?
The IUPAC name of (3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one (CID 10900999) is (3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one.
What is the SMILES notation for (3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one?
The canonical SMILES for (3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one is CO[C@]12C=CC[C@@H]3CCCC[C@@]3(O)C1=CC(=O)C2.
What is the InChIKey of (3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one?
The InChIKey is JRBXVQCSSUWDBS-CQDKDKBSSA-N. The full InChI is InChI=1S/C15H20O3/c1-18-14-7-4-6-11-5-2-3-8-15(11,17)13(14)9-12(16)10-14/h4,7,9,11,17H,2-3,5-6,8,10H2,1H3/t11-,14-,15-/m0/s1.
What are the key properties of (3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one?
(3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS,10aS)-10a-hydroxy-3a-methoxy-6,6a,7,8,9,10-hexahydro-3H-benzo[e]azulen-2-one is sourced from PubChem (CID 10900999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).