(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid

C10H18O6 — CID 10911468

IUPAC(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid
SMILESCC(O)C[C@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H18O6/c1-5(11)2-6-3-10(16,9(14)15)4-7(12)8(6)13/h5-8,11-13,16H,2-4H2,1H3,(H,14,15)/t5?,6-,7+,8+,10-/m0/s1
InChIKeyQGGFZVLBSWQCDY-JEZNZZIDSA-N
MW234.25 g/mol
LogP-1.30
Rot. Bonds3

About (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid

(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid (PubChem CID 10911468) has the molecular formula C10H18O6 and a molecular weight of 234.25 g/mol. Its IUPAC name is (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid
PubChem CID10911468
Molecular FormulaC10H18O6
Molecular Weight234.25 g/mol
Exact Mass234.11
IUPAC Name(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid
SMILESCC(O)C[C@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H18O6/c1-5(11)2-6-3-10(16,9(14)15)4-7(12)8(6)13/h5-8,11-13,16H,2-4H2,1H3,(H,14,15)/t5?,6-,7+,8+,10-/m0/s1
InChIKeyQGGFZVLBSWQCDY-JEZNZZIDSA-N
XLogP-1.30
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid (CID 10911468) is (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid is CC(O)C[C@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid?
The InChIKey is QGGFZVLBSWQCDY-JEZNZZIDSA-N. The full InChI is InChI=1S/C10H18O6/c1-5(11)2-6-3-10(16,9(14)15)4-7(12)8(6)13/h5-8,11-13,16H,2-4H2,1H3,(H,14,15)/t5?,6-,7+,8+,10-/m0/s1.
What are the key properties of (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid?
(1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of -1.30, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(2-hydroxypropyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10911468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).