(3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one

C15H18O5 — CID 14285668

IUPAC(3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one
SMILESC=C1C(=O)O[C@H]2C[C@]3(CO3)[C@@H]3C[C@@H](O)C(=C)[C@]3(O)C[C@H]12
InChIInChI=1S/C15H18O5/c1-7-9-4-15(18)8(2)10(16)3-12(15)14(6-19-14)5-11(9)20-13(7)17/h9-12,16,18H,1-6H2/t9-,10-,11+,12+,14+,15-/m1/s1
InChIKeyNRQMQZXLJOVXEZ-BBEFNTSISA-N
MW278.30 g/mol
LogP0.32
Rot. Bonds

About (3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one

(3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one (PubChem CID 14285668) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one
PubChem CID14285668
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one
SMILESC=C1C(=O)O[C@H]2C[C@]3(CO3)[C@@H]3C[C@@H](O)C(=C)[C@]3(O)C[C@H]12
InChIInChI=1S/C15H18O5/c1-7-9-4-15(18)8(2)10(16)3-12(15)14(6-19-14)5-11(9)20-13(7)17/h9-12,16,18H,1-6H2/t9-,10-,11+,12+,14+,15-/m1/s1
InChIKeyNRQMQZXLJOVXEZ-BBEFNTSISA-N
XLogP0.32
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one?
The IUPAC name of (3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one (CID 14285668) is (3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one.
What is the SMILES notation for (3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one?
The canonical SMILES for (3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one is C=C1C(=O)O[C@H]2C[C@]3(CO3)[C@@H]3C[C@@H](O)C(=C)[C@]3(O)C[C@H]12.
What is the InChIKey of (3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one?
The InChIKey is NRQMQZXLJOVXEZ-BBEFNTSISA-N. The full InChI is InChI=1S/C15H18O5/c1-7-9-4-15(18)8(2)10(16)3-12(15)14(6-19-14)5-11(9)20-13(7)17/h9-12,16,18H,1-6H2/t9-,10-,11+,12+,14+,15-/m1/s1.
What are the key properties of (3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one?
(3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one has a molecular weight of 278.30 g/mol, XLogP of 0.32, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5aR,7R,8aS,9aR)-7,8a-dihydroxy-1,8-dimethylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-5,2'-oxirane]-2-one is sourced from PubChem (CID 14285668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).