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

C23H28O3 — CID 72545982

IUPAC(3E,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESCCc1ccc(/C=C2/C(=O)O[C@H]3[C@H]2CCC(C)=C2CC[C@@](C)(O)[C@@H]23)cc1
InChIInChI=1S/C23H28O3/c1-4-15-6-8-16(9-7-15)13-19-18-10-5-14(2)17-11-12-23(3,25)20(17)21(18)26-22(19)24/h6-9,13,18,20-21,25H,4-5,10-12H2,1-3H3/b19-13+/t18-,20-,21-,23+/m0/s1
InChIKeyISHOKLRHTPYDPN-PQLLTXAHSA-N
MW352.47 g/mol
LogP4.45
Rot. Bonds2

About (3E,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)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-ethylphenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (PubChem CID 72545982) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (3E,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)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-ethylphenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID72545982
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(3E,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESCCc1ccc(/C=C2/C(=O)O[C@H]3[C@H]2CCC(C)=C2CC[C@@](C)(O)[C@@H]23)cc1
InChIInChI=1S/C23H28O3/c1-4-15-6-8-16(9-7-15)13-19-18-10-5-14(2)17-11-12-23(3,25)20(17)21(18)26-22(19)24/h6-9,13,18,20-21,25H,4-5,10-12H2,1-3H3/b19-13+/t18-,20-,21-,23+/m0/s1
InChIKeyISHOKLRHTPYDPN-PQLLTXAHSA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.45
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-ethylphenyl)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-ethylphenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one (CID 72545982) is (3E,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)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-ethylphenyl)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-ethylphenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one is CCc1ccc(/C=C2/C(=O)O[C@H]3[C@H]2CCC(C)=C2CC[C@@](C)(O)[C@@H]23)cc1.
What is the InChIKey of (3E,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)methylidene]-9-hydroxy-6,9-dimethyl-4,5,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one?
The InChIKey is ISHOKLRHTPYDPN-PQLLTXAHSA-N. The full InChI is InChI=1S/C23H28O3/c1-4-15-6-8-16(9-7-15)13-19-18-10-5-14(2)17-11-12-23(3,25)20(17)21(18)26-22(19)24/h6-9,13,18,20-21,25H,4-5,10-12H2,1-3H3/b19-13+/t18-,20-,21-,23+/m0/s1.
What are the key properties of (3E,3aS,9R,9aS,9bS)-3-[(4-ethylphenyl)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-ethylphenyl)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 352.47 g/mol, XLogP of 4.45, 2 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-ethylphenyl)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 72545982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).