(1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

C9H10O4 — CID 98538987

IUPAC(1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C1O[C@@H]2C[C@@H]3C[C@@H]2[C@@H]1[C@H]3C(=O)O
InChIInChI=1S/C9H10O4/c10-8(11)6-3-1-4-5(2-3)13-9(12)7(4)6/h3-7H,1-2H2,(H,10,11)/t3-,4-,5+,6-,7+/m0/s1
InChIKeyHAQPSNHNVBEWRO-NEVCITSRSA-N
MW182.17 g/mol
LogP0.27
Rot. Bonds1

About (1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

(1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (PubChem CID 98538987) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
PubChem CID98538987
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C1O[C@@H]2C[C@@H]3C[C@@H]2[C@@H]1[C@H]3C(=O)O
InChIInChI=1S/C9H10O4/c10-8(11)6-3-1-4-5(2-3)13-9(12)7(4)6/h3-7H,1-2H2,(H,10,11)/t3-,4-,5+,6-,7+/m0/s1
InChIKeyHAQPSNHNVBEWRO-NEVCITSRSA-N
XLogP0.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]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 (1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The IUPAC name of (1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (CID 98538987) is (1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.
What is the SMILES notation for (1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The canonical SMILES for (1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is O=C1O[C@@H]2C[C@@H]3C[C@@H]2[C@@H]1[C@H]3C(=O)O.
What is the InChIKey of (1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The InChIKey is HAQPSNHNVBEWRO-NEVCITSRSA-N. The full InChI is InChI=1S/C9H10O4/c10-8(11)6-3-1-4-5(2-3)13-9(12)7(4)6/h3-7H,1-2H2,(H,10,11)/t3-,4-,5+,6-,7+/m0/s1.
What are the key properties of (1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
(1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is sourced from PubChem (CID 98538987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).