(1R,3R,4R)-3-[(1S)-1-carboxyethoxy]-4-hydroxycyclohexane-1-carboxylic acid

C10H16O6 — CID 171390617

IUPAC(1R,3R,4R)-3-[(1S)-1-carboxyethoxy]-4-hydroxycyclohexane-1-carboxylic acid
SMILESC[C@H](O[C@@H]1C[C@H](C(=O)O)CC[C@H]1O)C(=O)O
InChIInChI=1S/C10H16O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h5-8,11H,2-4H2,1H3,(H,12,13)(H,14,15)/t5-,6+,7+,8+/m0/s1
InChIKeyMWQIKKRZICSTQM-LXGUWJNJSA-N
MW232.23 g/mol
LogP0.09
Rot. Bonds4

About (1R,3R,4R)-3-[(1S)-1-carboxyethoxy]-4-hydroxycyclohexane-1-carboxylic acid

(1R,3R,4R)-3-[(1S)-1-carboxyethoxy]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 171390617) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is (1R,3R,4R)-3-[(1S)-1-carboxyethoxy]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4R)-3-[(1S)-1-carboxyethoxy]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID171390617
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name(1R,3R,4R)-3-[(1S)-1-carboxyethoxy]-4-hydroxycyclohexane-1-carboxylic acid
SMILESC[C@H](O[C@@H]1C[C@H](C(=O)O)CC[C@H]1O)C(=O)O
InChIInChI=1S/C10H16O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h5-8,11H,2-4H2,1H3,(H,12,13)(H,14,15)/t5-,6+,7+,8+/m0/s1
InChIKeyMWQIKKRZICSTQM-LXGUWJNJSA-N
XLogP0.09
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-3-[(1S)-1-carboxyethoxy]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3R,4R)-3-[(1S)-1-carboxyethoxy]-4-hydroxycyclohexane-1-carboxylic acid (CID 171390617) is (1R,3R,4R)-3-[(1S)-1-carboxyethoxy]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4R)-3-[(1S)-1-carboxyethoxy]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4R)-3-[(1S)-1-carboxyethoxy]-4-hydroxycyclohexane-1-carboxylic acid is C[C@H](O[C@@H]1C[C@H](C(=O)O)CC[C@H]1O)C(=O)O.
What is the InChIKey of (1R,3R,4R)-3-[(1S)-1-carboxyethoxy]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is MWQIKKRZICSTQM-LXGUWJNJSA-N. The full InChI is InChI=1S/C10H16O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h5-8,11H,2-4H2,1H3,(H,12,13)(H,14,15)/t5-,6+,7+,8+/m0/s1.
What are the key properties of (1R,3R,4R)-3-[(1S)-1-carboxyethoxy]-4-hydroxycyclohexane-1-carboxylic acid?
(1R,3R,4R)-3-[(1S)-1-carboxyethoxy]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 232.23 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-3-[(1S)-1-carboxyethoxy]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 171390617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).