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

C21H22O2 — CID 72546697

IUPAC(3Z,3aS,6aR,9aR,9bS)-3-benzylidene-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/c4ccccc4)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C21H22O2/c1-13-8-11-17-18(12-15-6-4-3-5-7-15)21(22)23-20(17)19-14(2)9-10-16(13)19/h3-7,12,16-17,19-20H,1-2,8-11H2/b18-12-/t16-,17-,19-,20-/m0/s1
InChIKeyJXJMRZSVTIURAN-OMYJPKCNSA-N
MW306.40 g/mol
LogP4.54
Rot. Bonds1

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

(3Z,3aS,6aR,9aR,9bS)-3-benzylidene-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 72546697) has the molecular formula C21H22O2 and a molecular weight of 306.40 g/mol. Its IUPAC name is (3Z,3aS,6aR,9aR,9bS)-3-benzylidene-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-benzylidene-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID72546697
Molecular FormulaC21H22O2
Molecular Weight306.40 g/mol
Exact Mass306.16
IUPAC Name(3Z,3aS,6aR,9aR,9bS)-3-benzylidene-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/c4ccccc4)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C21H22O2/c1-13-8-11-17-18(12-15-6-4-3-5-7-15)21(22)23-20(17)19-14(2)9-10-16(13)19/h3-7,12,16-17,19-20H,1-2,8-11H2/b18-12-/t16-,17-,19-,20-/m0/s1
InChIKeyJXJMRZSVTIURAN-OMYJPKCNSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.54
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-benzylidene-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-benzylidene-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-benzylidene-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 72546697) is (3Z,3aS,6aR,9aR,9bS)-3-benzylidene-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-benzylidene-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-benzylidene-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/c4ccccc4)C(=O)O[C@@H]3[C@@H]12.
What is the InChIKey of (3Z,3aS,6aR,9aR,9bS)-3-benzylidene-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is JXJMRZSVTIURAN-OMYJPKCNSA-N. The full InChI is InChI=1S/C21H22O2/c1-13-8-11-17-18(12-15-6-4-3-5-7-15)21(22)23-20(17)19-14(2)9-10-16(13)19/h3-7,12,16-17,19-20H,1-2,8-11H2/b18-12-/t16-,17-,19-,20-/m0/s1.
What are the key properties of (3Z,3aS,6aR,9aR,9bS)-3-benzylidene-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3Z,3aS,6aR,9aR,9bS)-3-benzylidene-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 306.40 g/mol, XLogP of 4.54, 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-benzylidene-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 72546697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).