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

C7H12O4 — CID 5459768

IUPAC(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H](O)[C@H](O)C1
InChIInChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/t4-,5-,6+/m0/s1
InChIKeyPTPROPUVXIZJPL-HCWXCVPCSA-N
MW160.17 g/mol
LogP-0.41
Rot. Bonds1

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

(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid (PubChem CID 5459768) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid
PubChem CID5459768
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H](O)[C@H](O)C1
InChIInChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/t4-,5-,6+/m0/s1
InChIKeyPTPROPUVXIZJPL-HCWXCVPCSA-N
XLogP-0.41
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid (CID 5459768) is (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid is O=C(O)[C@H]1CC[C@H](O)[C@H](O)C1.
What is the InChIKey of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid?
The InChIKey is PTPROPUVXIZJPL-HCWXCVPCSA-N. The full InChI is InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/t4-,5-,6+/m0/s1.
What are the key properties of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid?
(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid has a molecular weight of 160.17 g/mol, XLogP of -0.41, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 5459768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).