(3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione

C15H16O3 — CID 14466178

IUPAC(3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione
SMILESC=C1C(=O)O[C@H]2CC(=C)[C@@H]3CC(=O)C(=C)[C@@H]3C[C@H]12
InChIInChI=1S/C15H16O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h10-12,14H,1-6H2/t10-,11-,12+,14-/m0/s1
InChIKeyAMUMWJJQRHRDOL-FMSGJZPZSA-N
MW244.29 g/mol
LogP2.20
Rot. Bonds

About (3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione

(3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione (PubChem CID 14466178) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione
PubChem CID14466178
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione
SMILESC=C1C(=O)O[C@H]2CC(=C)[C@@H]3CC(=O)C(=C)[C@@H]3C[C@H]12
InChIInChI=1S/C15H16O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h10-12,14H,1-6H2/t10-,11-,12+,14-/m0/s1
InChIKeyAMUMWJJQRHRDOL-FMSGJZPZSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione with MolForge

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Related Compounds

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CID 442256
Coronopilin
CID 257278
Inuviscolide
CID 176489
Ergolide
CID 185786
Zaluzanin C
CID 72646
7alpha-Hydroxydehydrocostus lactone
CID 442258
Zaluzanin D
CID 12445012
Graveolide
CID 11043090
2,3-Dihydroaromaticin
CID 44398509
4-Hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
CID 99967

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione?
The IUPAC name of (3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione (CID 14466178) is (3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione.
What is the SMILES notation for (3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione?
The canonical SMILES for (3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione is C=C1C(=O)O[C@H]2CC(=C)[C@@H]3CC(=O)C(=C)[C@@H]3C[C@H]12.
What is the InChIKey of (3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione?
The InChIKey is AMUMWJJQRHRDOL-FMSGJZPZSA-N. The full InChI is InChI=1S/C15H16O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h10-12,14H,1-6H2/t10-,11-,12+,14-/m0/s1.
What are the key properties of (3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione?
(3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione has a molecular weight of 244.29 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,8aR,9aR)-1,5,8-trimethylidene-4,5a,6,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione is sourced from PubChem (CID 14466178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).