(1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid

C10H8O7 — CID 177386479

IUPAC(1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid
SMILESO=C(O)C1[C@H]2C(O)=C(O)[C@@H]1[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C10H8O7/c11-6-1-3(8(13)14)2(7(6)12)5-4(1)9(15)17-10(5)16/h1-5,11-12H,(H,13,14)/t1-,2+,3?,4-,5+
InChIKeyBWYPDZLBYMFWIG-CDTPZGKOSA-N
MW240.17 g/mol
LogP-0.41
Rot. Bonds1

About (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid

(1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid (PubChem CID 177386479) has the molecular formula C10H8O7 and a molecular weight of 240.17 g/mol. Its IUPAC name is (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid
PubChem CID177386479
Molecular FormulaC10H8O7
Molecular Weight240.17 g/mol
Exact Mass240.03
IUPAC Name(1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid
SMILESO=C(O)C1[C@H]2C(O)=C(O)[C@@H]1[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C10H8O7/c11-6-1-3(8(13)14)2(7(6)12)5-4(1)9(15)17-10(5)16/h1-5,11-12H,(H,13,14)/t1-,2+,3?,4-,5+
InChIKeyBWYPDZLBYMFWIG-CDTPZGKOSA-N
XLogP-0.41
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-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,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid?
The IUPAC name of (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid (CID 177386479) is (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid.
What is the SMILES notation for (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid?
The canonical SMILES for (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid is O=C(O)C1[C@H]2C(O)=C(O)[C@@H]1[C@@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid?
The InChIKey is BWYPDZLBYMFWIG-CDTPZGKOSA-N. The full InChI is InChI=1S/C10H8O7/c11-6-1-3(8(13)14)2(7(6)12)5-4(1)9(15)17-10(5)16/h1-5,11-12H,(H,13,14)/t1-,2+,3?,4-,5+.
What are the key properties of (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid?
(1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid has a molecular weight of 240.17 g/mol, XLogP of -0.41, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-8,9-dihydroxy-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylic acid is sourced from PubChem (CID 177386479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).