(3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

C21H21ClO2 — CID 72546455

IUPAC(3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(=C)CC[C@H]3/C(=C/c4ccc(Cl)cc4)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C21H21ClO2/c1-12-3-10-17-18(11-14-5-7-15(22)8-6-14)21(23)24-20(17)19-13(2)4-9-16(12)19/h5-8,11,16-17,19-20H,1-4,9-10H2/b18-11-/t16-,17-,19-,20-/m0/s1
InChIKeyDOUKOOOJWZXHRI-JRVSZXKWSA-N
MW340.85 g/mol
LogP5.20
Rot. Bonds1

About (3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

(3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 72546455) has the molecular formula C21H21ClO2 and a molecular weight of 340.85 g/mol. Its IUPAC name is (3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID72546455
Molecular FormulaC21H21ClO2
Molecular Weight340.85 g/mol
Exact Mass340.12
IUPAC Name(3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILESC=C1CC[C@H]2C(=C)CC[C@H]3/C(=C/c4ccc(Cl)cc4)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C21H21ClO2/c1-12-3-10-17-18(11-14-5-7-15(22)8-6-14)21(23)24-20(17)19-13(2)4-9-16(12)19/h5-8,11,16-17,19-20H,1-4,9-10H2/b18-11-/t16-,17-,19-,20-/m0/s1
InChIKeyDOUKOOOJWZXHRI-JRVSZXKWSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.85
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 72546455) is (3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is C=C1CC[C@H]2C(=C)CC[C@H]3/C(=C/c4ccc(Cl)cc4)C(=O)O[C@@H]3[C@@H]12.
What is the InChIKey of (3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is DOUKOOOJWZXHRI-JRVSZXKWSA-N. The full InChI is InChI=1S/C21H21ClO2/c1-12-3-10-17-18(11-14-5-7-15(22)8-6-14)21(23)24-20(17)19-13(2)4-9-16(12)19/h5-8,11,16-17,19-20H,1-4,9-10H2/b18-11-/t16-,17-,19-,20-/m0/s1.
What are the key properties of (3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 340.85 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aS,6aR,9aR,9bS)-3-[(4-chlorophenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 72546455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).