6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid

C15H18O8 — CID 139499898

IUPAC6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid
SMILESC=C(C)C1C(O)(C(=O)O)C2C(C)(O)C3C(=O)OC2(C(C)=O)C31O
InChIInChI=1S/C15H18O8/c1-5(2)7-13(21,11(18)19)10-12(4,20)8-9(17)23-15(10,6(3)16)14(7,8)22/h7-8,10,20-22H,1H2,2-4H3,(H,18,19)
InChIKeyGVJIFEYMSQVUDD-UHFFFAOYSA-N
MW326.30 g/mol
LogP-1.38
Rot. Bonds3

About 6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid

6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid (PubChem CID 139499898) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is 6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid
PubChem CID139499898
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Name6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid
SMILESC=C(C)C1C(O)(C(=O)O)C2C(C)(O)C3C(=O)OC2(C(C)=O)C31O
InChIInChI=1S/C15H18O8/c1-5(2)7-13(21,11(18)19)10-12(4,20)8-9(17)23-15(10,6(3)16)14(7,8)22/h7-8,10,20-22H,1H2,2-4H3,(H,18,19)
InChIKeyGVJIFEYMSQVUDD-UHFFFAOYSA-N
XLogP-1.38
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid 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 6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid?
The IUPAC name of 6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid (CID 139499898) is 6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid.
What is the SMILES notation for 6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid?
The canonical SMILES for 6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid is C=C(C)C1C(O)(C(=O)O)C2C(C)(O)C3C(=O)OC2(C(C)=O)C31O.
What is the InChIKey of 6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid?
The InChIKey is GVJIFEYMSQVUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O8/c1-5(2)7-13(21,11(18)19)10-12(4,20)8-9(17)23-15(10,6(3)16)14(7,8)22/h7-8,10,20-22H,1H2,2-4H3,(H,18,19).
What are the key properties of 6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid?
6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of -1.38, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2,7,9-trihydroxy-2-methyl-4-oxo-8-prop-1-en-2-yl-5-oxatricyclo[4.3.0.03,7]nonane-9-carboxylic acid is sourced from PubChem (CID 139499898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).