(3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

C16H22O3 — CID 71452444

IUPAC(3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESC=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@@](C)(OC)[C@@H]12
InChIInChI=1S/C16H22O3/c1-9-5-6-12-10(2)15(17)19-14(12)13-11(9)7-8-16(13,3)18-4/h12-14H,2,5-8H2,1,3-4H3/t12-,13-,14-,16+/m0/s1
InChIKeyKBFSPVPOZNQSBP-RZLSGREXSA-N
MW262.35 g/mol
LogP3.01
Rot. Bonds1

About (3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

(3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (PubChem CID 71452444) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID71452444
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESC=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@@](C)(OC)[C@@H]12
InChIInChI=1S/C16H22O3/c1-9-5-6-12-10(2)15(17)19-14(12)13-11(9)7-8-16(13,3)18-4/h12-14H,2,5-8H2,1,3-4H3/t12-,13-,14-,16+/m0/s1
InChIKeyKBFSPVPOZNQSBP-RZLSGREXSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (CID 71452444) is (3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@@](C)(OC)[C@@H]12.
What is the InChIKey of (3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The InChIKey is KBFSPVPOZNQSBP-RZLSGREXSA-N. The full InChI is InChI=1S/C16H22O3/c1-9-5-6-12-10(2)15(17)19-14(12)13-11(9)7-8-16(13,3)18-4/h12-14H,2,5-8H2,1,3-4H3/t12-,13-,14-,16+/m0/s1.
What are the key properties of (3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
(3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9R,9aS,9bS)-9-methoxy-6,9-dimethyl-3-methylidene-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 71452444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).