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

C23H26O2 — CID 72546452

IUPAC(3E,3aS,6aR,9aR,9bS)-3-[(4-ethylphenyl)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(CC)cc4)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C23H26O2/c1-4-16-7-9-17(10-8-16)13-20-19-12-5-14(2)18-11-6-15(3)21(18)22(19)25-23(20)24/h7-10,13,18-19,21-22H,2-6,11-12H2,1H3/b20-13+/t18-,19-,21-,22-/m0/s1
InChIKeyRLEZGTLJSBYLMW-LFSZKHLCSA-N
MW334.46 g/mol
LogP5.11
Rot. Bonds2

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

(3E,3aS,6aR,9aR,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (PubChem CID 72546452) has the molecular formula C23H26O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3E,3aS,6aR,9aR,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3E,3aS,6aR,9aR,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID72546452
Molecular FormulaC23H26O2
Molecular Weight334.46 g/mol
Exact Mass334.19
IUPAC Name(3E,3aS,6aR,9aR,9bS)-3-[(4-ethylphenyl)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(CC)cc4)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C23H26O2/c1-4-16-7-9-17(10-8-16)13-20-19-12-5-14(2)18-11-6-15(3)21(18)22(19)25-23(20)24/h7-10,13,18-19,21-22H,2-6,11-12H2,1H3/b20-13+/t18-,19-,21-,22-/m0/s1
InChIKeyRLEZGTLJSBYLMW-LFSZKHLCSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.11
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E,3aS,6aR,9aR,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (3E,3aS,6aR,9aR,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one (CID 72546452) is (3E,3aS,6aR,9aR,9bS)-3-[(4-ethylphenyl)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 (3E,3aS,6aR,9aR,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (3E,3aS,6aR,9aR,9bS)-3-[(4-ethylphenyl)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(CC)cc4)C(=O)O[C@@H]3[C@@H]12.
What is the InChIKey of (3E,3aS,6aR,9aR,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
The InChIKey is RLEZGTLJSBYLMW-LFSZKHLCSA-N. The full InChI is InChI=1S/C23H26O2/c1-4-16-7-9-17(10-8-16)13-20-19-12-5-14(2)18-11-6-15(3)21(18)22(19)25-23(20)24/h7-10,13,18-19,21-22H,2-6,11-12H2,1H3/b20-13+/t18-,19-,21-,22-/m0/s1.
What are the key properties of (3E,3aS,6aR,9aR,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one?
(3E,3aS,6aR,9aR,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one has a molecular weight of 334.46 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aS,6aR,9aR,9bS)-3-[(4-ethylphenyl)methylidene]-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 72546452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).