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

C21H23ClO3 — CID 72545978

IUPAC(3E,3aS,9R,9aS,9bS)-3-[(4-chlorophenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESCC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)/C(=C/c3ccc(Cl)cc3)[C@@H]2CC1
InChIInChI=1S/C21H23ClO3/c1-12-3-8-16-17(11-13-4-6-14(22)7-5-13)20(23)25-19(16)18-15(12)9-10-21(18,2)24/h4-7,11,16,18-19,24H,3,8-10H2,1-2H3/b17-11+/t16-,18-,19-,21+/m0/s1
InChIKeyYSEYPPGCFAMJBT-OZOCIEKXSA-N
MW358.87 g/mol
LogP4.54
Rot. Bonds1

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

(3E,3aS,9R,9aS,9bS)-3-[(4-chlorophenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (PubChem CID 72545978) has the molecular formula C21H23ClO3 and a molecular weight of 358.87 g/mol. Its IUPAC name is (3E,3aS,9R,9aS,9bS)-3-[(4-chlorophenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3E,3aS,9R,9aS,9bS)-3-[(4-chlorophenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID72545978
Molecular FormulaC21H23ClO3
Molecular Weight358.87 g/mol
Exact Mass358.13
IUPAC Name(3E,3aS,9R,9aS,9bS)-3-[(4-chlorophenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESCC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)/C(=C/c3ccc(Cl)cc3)[C@@H]2CC1
InChIInChI=1S/C21H23ClO3/c1-12-3-8-16-17(11-13-4-6-14(22)7-5-13)20(23)25-19(16)18-15(12)9-10-21(18,2)24/h4-7,11,16,18-19,24H,3,8-10H2,1-2H3/b17-11+/t16-,18-,19-,21+/m0/s1
InChIKeyYSEYPPGCFAMJBT-OZOCIEKXSA-N
XLogP4.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,3aS,9R,9aS,9bS)-3-[(4-chlorophenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3E,3aS,9R,9aS,9bS)-3-[(4-chlorophenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (CID 72545978) is (3E,3aS,9R,9aS,9bS)-3-[(4-chlorophenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3E,3aS,9R,9aS,9bS)-3-[(4-chlorophenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3E,3aS,9R,9aS,9bS)-3-[(4-chlorophenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)/C(=C/c3ccc(Cl)cc3)[C@@H]2CC1.
What is the InChIKey of (3E,3aS,9R,9aS,9bS)-3-[(4-chlorophenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The InChIKey is YSEYPPGCFAMJBT-OZOCIEKXSA-N. The full InChI is InChI=1S/C21H23ClO3/c1-12-3-8-16-17(11-13-4-6-14(22)7-5-13)20(23)25-19(16)18-15(12)9-10-21(18,2)24/h4-7,11,16,18-19,24H,3,8-10H2,1-2H3/b17-11+/t16-,18-,19-,21+/m0/s1.
What are the key properties of (3E,3aS,9R,9aS,9bS)-3-[(4-chlorophenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
(3E,3aS,9R,9aS,9bS)-3-[(4-chlorophenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one has a molecular weight of 358.87 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aS,9R,9aS,9bS)-3-[(4-chlorophenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 72545978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).