(9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione

C15H16O4 — CID 23928034

IUPAC(9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione
SMILESC=C1C(=O)O[C@H]2C1CCC(C)=C1C(=O)C=C(C)[C@@]12O
InChIInChI=1S/C15H16O4/c1-7-4-5-10-9(3)14(17)19-13(10)15(18)8(2)6-11(16)12(7)15/h6,10,13,18H,3-5H2,1-2H3/t10?,13-,15+/m0/s1
InChIKeyYHDASZCBNPALIL-HQPFYNDMSA-N
MW260.29 g/mol
LogP1.45
Rot. Bonds

About (9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione

(9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione (PubChem CID 23928034) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione
PubChem CID23928034
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione
SMILESC=C1C(=O)O[C@H]2C1CCC(C)=C1C(=O)C=C(C)[C@@]12O
InChIInChI=1S/C15H16O4/c1-7-4-5-10-9(3)14(17)19-13(10)15(18)8(2)6-11(16)12(7)15/h6,10,13,18H,3-5H2,1-2H3/t10?,13-,15+/m0/s1
InChIKeyYHDASZCBNPALIL-HQPFYNDMSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-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

Parthenin
CID 442288
Euparotin acetate
CID 5281456
Parthenicin
CID 257275
Neurolenin B
CID 49799795
7-Quinolinamine, 1,2,3,4-tetrahydro-4,4-dimethyl-
CID 3756497
2-Propenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester
CID 5281484
[(1S,2S,4R,7E,10S,11R)-8-(hydroxymethyl)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 2-methylprop-2-enoate
CID 156017709
Secotanapartholide B
CID 10265551
Lactucin
CID 442266
miller-9Z-enolide
CID 12015910
2-Butenoic acid, 2-methyl-, (3aR,4S,6E,9Z,11S,11aS)-2,3,3a,4,5,8,11,11a-octahydro-11-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-4-yl ester, (2E)-
CID 5281485
miller-9E-enolide
CID 44398214

Frequently Asked Questions

What is the IUPAC name of (9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione?
The IUPAC name of (9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione (CID 23928034) is (9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for (9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for (9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione is C=C1C(=O)O[C@H]2C1CCC(C)=C1C(=O)C=C(C)[C@@]12O.
What is the InChIKey of (9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione?
The InChIKey is YHDASZCBNPALIL-HQPFYNDMSA-N. The full InChI is InChI=1S/C15H16O4/c1-7-4-5-10-9(3)14(17)19-13(10)15(18)8(2)6-11(16)12(7)15/h6,10,13,18H,3-5H2,1-2H3/t10?,13-,15+/m0/s1.
What are the key properties of (9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione?
(9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione has a molecular weight of 260.29 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 23928034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).