6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one

C15H22O5 — CID 131751640

IUPAC6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
SMILESCC1C(=O)OC2C3=C(C(O)CC3(C)O)C(C)(O)CCC12
InChIInChI=1S/C15H22O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-9,12,16,18-19H,4-6H2,1-3H3
InChIKeyYZKOCDPFUHYTHX-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.52
Rot. Bonds

About 6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one

6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one (PubChem CID 131751640) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID131751640
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
SMILESCC1C(=O)OC2C3=C(C(O)CC3(C)O)C(C)(O)CCC12
InChIInChI=1S/C15H22O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-9,12,16,18-19H,4-6H2,1-3H3
InChIKeyYZKOCDPFUHYTHX-UHFFFAOYSA-N
XLogP0.52
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Matricin
CID 92265
(9-Hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) acetate
CID 3483298
Cumambrin B
CID 9992975
4,10-Dihydroxy-2-oxo-1(5)-guaien-12,6-olide
CID 74039602
Achillicin
CID 131752003
Lactarorufin B
CID 182703
4beta,10alpha-dihydroxy-5alphaH-guai-1(2),11(13)-dien-12,8alpha-olide
CID 50941544
Eupalinilide B
CID 11245337
Eunicea sesquiterpenoid 3
CID 11608497
alpha-Methylene-gamma-lactone, 3
CID 13071921
[(3R,3aS,4R,6aR,9aS,9bR)-6a-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 137651630
Ivalbin
CID 286755

Frequently Asked Questions

What is the IUPAC name of 6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The IUPAC name of 6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one (CID 131751640) is 6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for 6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for 6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one is CC1C(=O)OC2C3=C(C(O)CC3(C)O)C(C)(O)CCC12.
What is the InChIKey of 6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
The InChIKey is YZKOCDPFUHYTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-7-8-4-5-14(2,18)10-9(16)6-15(3,19)11(10)12(8)20-13(7)17/h7-9,12,16,18-19H,4-6H2,1-3H3.
What are the key properties of 6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one?
6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one has a molecular weight of 282.34 g/mol, XLogP of 0.52, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,9-trihydroxy-3,6,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 131751640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).