(1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one

C15H22O4 — CID 16745537

IUPAC(1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
SMILESCC1=C[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@H]1C[C@@H](O)[C@@]2(C)O
InChIInChI=1S/C15H22O4/c1-7-4-12-10(8(2)14(17)19-12)5-11-9(7)6-13(16)15(11,3)18/h4,8-13,16,18H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13+,15-/m0/s1
InChIKeyXXFLOPBDRWUQBW-IJNXQFBFSA-N
MW266.34 g/mol
LogP1.26
Rot. Bonds

About (1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one

(1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one (PubChem CID 16745537) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name(1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
PubChem CID16745537
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
SMILESCC1=C[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@H]1C[C@@H](O)[C@@]2(C)O
InChIInChI=1S/C15H22O4/c1-7-4-12-10(8(2)14(17)19-12)5-11-9(7)6-13(16)15(11,3)18/h4,8-13,16,18H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13+,15-/m0/s1
InChIKeyXXFLOPBDRWUQBW-IJNXQFBFSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one?
The IUPAC name of (1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one (CID 16745537) is (1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one.
What is the SMILES notation for (1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one?
The canonical SMILES for (1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one is CC1=C[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@H]1C[C@@H](O)[C@@]2(C)O.
What is the InChIKey of (1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one?
The InChIKey is XXFLOPBDRWUQBW-IJNXQFBFSA-N. The full InChI is InChI=1S/C15H22O4/c1-7-4-12-10(8(2)14(17)19-12)5-11-9(7)6-13(16)15(11,3)18/h4,8-13,16,18H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13+,15-/m0/s1.
What are the key properties of (1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one?
(1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5aR,7R,8S,8aR,9aR)-7,8-dihydroxy-1,5,8-trimethyl-1,3a,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one is sourced from PubChem (CID 16745537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).