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

C15H16O4 — CID 162907219

IUPAC(3aS,5R,6aS,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione
SMILESC=C1C(=O)C[C@@H]2C(=C)[C@H](O)C[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C15H16O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h9-11,13-14,16H,1-5H2/t9-,10+,11-,13+,14+/m1/s1
InChIKeyOPCVSKQBBWXUMQ-QXJJFIIZSA-N
MW260.29 g/mol
LogP1.17
Rot. Bonds

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

(3aS,5R,6aS,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione (PubChem CID 162907219) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3aS,5R,6aS,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name(3aS,5R,6aS,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione
PubChem CID162907219
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(3aS,5R,6aS,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione
SMILESC=C1C(=O)C[C@@H]2C(=C)[C@H](O)C[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12
InChIInChI=1S/C15H16O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h9-11,13-14,16H,1-5H2/t9-,10+,11-,13+,14+/m1/s1
InChIKeyOPCVSKQBBWXUMQ-QXJJFIIZSA-N
XLogP1.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

(3aR,6aS,8S,9aS,9bS)-8-hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 162925335
(3aS,4R,6aR,8S,9aR,9bS)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 162996216
(3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 162797488
8-hydroxy-3,6,9-trimethylidene-4-(2-methylpropoxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 163075719
[(3aR,4R,6aS,9aS,9bR)-3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162974403
(3aR,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 95359679
(8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 3-hydroxy-2-methylprop-2-enoate
CID 146158709
[(3aS,4S,6aR,9aS,9bS)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 138106593
(6S,8R,8aR)-6,8-dihydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 118701350
5-hydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 76514578
4,8-dihydroxy-3-methyl-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 15628151
(1S,2S,6R,9R,10S,12R,14S)-10-hydroxy-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 163016795

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6aS,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione?
The IUPAC name of (3aS,5R,6aS,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione (CID 162907219) is (3aS,5R,6aS,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for (3aS,5R,6aS,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for (3aS,5R,6aS,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione is C=C1C(=O)C[C@@H]2C(=C)[C@H](O)C[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12.
What is the InChIKey of (3aS,5R,6aS,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione?
The InChIKey is OPCVSKQBBWXUMQ-QXJJFIIZSA-N. The full InChI is InChI=1S/C15H16O4/c1-6-9-4-12(17)8(3)13(9)14-10(5-11(6)16)7(2)15(18)19-14/h9-11,13-14,16H,1-5H2/t9-,10+,11-,13+,14+/m1/s1.
What are the key properties of (3aS,5R,6aS,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione?
(3aS,5R,6aS,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione has a molecular weight of 260.29 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6aS,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 162907219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).