(3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione

C15H18O4 — CID 102027676

IUPAC(3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@@]12O
InChIInChI=1S/C15H18O4/c1-7-4-5-10-9(3)14(17)19-13(10)15(18)8(2)6-11(16)12(7)15/h6,9-10,13,18H,4-5H2,1-3H3/t9-,10-,13+,15+/m0/s1
InChIKeyHRDKPHGABXKGQR-UOJCWERNSA-N
MW262.30 g/mol
LogP1.53
Rot. Bonds

About (3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione

(3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione (PubChem CID 102027676) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
PubChem CID102027676
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
SMILESCC1=CC(=O)C2=C(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@@]12O
InChIInChI=1S/C15H18O4/c1-7-4-5-10-9(3)14(17)19-13(10)15(18)8(2)6-11(16)12(7)15/h6,9-10,13,18H,4-5H2,1-3H3/t9-,10-,13+,15+/m0/s1
InChIKeyHRDKPHGABXKGQR-UOJCWERNSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[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

11beta,13-Dihydro-8-deoxylactucin
CID 14163574
Secotanapartholide B
CID 10265551
Altamisic acid
CID 15143694
Secotanapartholide A
CID 10356188
Pumilin
CID 6436294
4,10-Dihydroxy-2-oxo-1(5)-guaien-12,6-olide
CID 74039602
(9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-2,7-dione
CID 23928034
Deoxypumilin
CID 38357118
Isoachifolidiene
CID 131752430
Elephantopinolide A
CID 162666449
Elephantopinolide B
CID 162672747
(9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl) 3-methylbut-2-enoate
CID 45359776

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione?
The IUPAC name of (3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione (CID 102027676) is (3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for (3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for (3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione is CC1=CC(=O)C2=C(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@@]12O.
What is the InChIKey of (3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione?
The InChIKey is HRDKPHGABXKGQR-UOJCWERNSA-N. The full InChI is InChI=1S/C15H18O4/c1-7-4-5-10-9(3)14(17)19-13(10)15(18)8(2)6-11(16)12(7)15/h6,9-10,13,18H,4-5H2,1-3H3/t9-,10-,13+,15+/m0/s1.
What are the key properties of (3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione?
(3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione has a molecular weight of 262.30 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 102027676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).