(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid

C8H14O4 — CID 138857400

IUPAC(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O4/c1-4-2-5(8(11)12)3-6(9)7(4)10/h4-7,9-10H,2-3H2,1H3,(H,11,12)/t4-,5+,6+,7+/m0/s1
InChIKeyOBDLOCPYNMEWCH-BDVNFPICSA-N
MW174.20 g/mol
LogP-0.16
Rot. Bonds1

About (1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid

(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid (PubChem CID 138857400) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid
PubChem CID138857400
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H14O4/c1-4-2-5(8(11)12)3-6(9)7(4)10/h4-7,9-10H,2-3H2,1H3,(H,11,12)/t4-,5+,6+,7+/m0/s1
InChIKeyOBDLOCPYNMEWCH-BDVNFPICSA-N
XLogP-0.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid (CID 138857400) is (1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid is C[C@H]1C[C@@H](C(=O)O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid?
The InChIKey is OBDLOCPYNMEWCH-BDVNFPICSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-2-5(8(11)12)3-6(9)7(4)10/h4-7,9-10H,2-3H2,1H3,(H,11,12)/t4-,5+,6+,7+/m0/s1.
What are the key properties of (1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid?
(1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid has a molecular weight of 174.20 g/mol, XLogP of -0.16, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5S)-3,4-dihydroxy-5-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 138857400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).