(3R,4S)-3,4-dihydroxycyclohexene-1-carboxylic acid

C7H10O4 — CID 42626781

IUPAC(3R,4S)-3,4-dihydroxycyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h3,5-6,8-9H,1-2H2,(H,10,11)/t5-,6+/m0/s1
InChIKeyFHCHXEPMVQNRIK-NTSWFWBYSA-N
MW158.15 g/mol
LogP-0.49
Rot. Bonds1

About (3R,4S)-3,4-dihydroxycyclohexene-1-carboxylic acid

(3R,4S)-3,4-dihydroxycyclohexene-1-carboxylic acid (PubChem CID 42626781) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (3R,4S)-3,4-dihydroxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3,4-dihydroxycyclohexene-1-carboxylic acid
PubChem CID42626781
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(3R,4S)-3,4-dihydroxycyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h3,5-6,8-9H,1-2H2,(H,10,11)/t5-,6+/m0/s1
InChIKeyFHCHXEPMVQNRIK-NTSWFWBYSA-N
XLogP-0.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-dihydroxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4S)-3,4-dihydroxycyclohexene-1-carboxylic acid (CID 42626781) is (3R,4S)-3,4-dihydroxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3,4-dihydroxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3,4-dihydroxycyclohexene-1-carboxylic acid is O=C(O)C1=C[C@@H](O)[C@@H](O)CC1.
What is the InChIKey of (3R,4S)-3,4-dihydroxycyclohexene-1-carboxylic acid?
The InChIKey is FHCHXEPMVQNRIK-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h3,5-6,8-9H,1-2H2,(H,10,11)/t5-,6+/m0/s1.
What are the key properties of (3R,4S)-3,4-dihydroxycyclohexene-1-carboxylic acid?
(3R,4S)-3,4-dihydroxycyclohexene-1-carboxylic acid has a molecular weight of 158.15 g/mol, XLogP of -0.49, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-dihydroxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 42626781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).