(1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol

C7H14O4 — CID 6102431

IUPAC(1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOC[C@@H]1CC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H14O4/c8-3-4-1-2-5(9)7(11)6(4)10/h4-11H,1-3H2/t4-,5+,6+,7+/m0/s1
InChIKeyHSWSNXXNDSZDNQ-BDVNFPICSA-N
MW162.18 g/mol
LogP-1.53
Rot. Bonds1

About (1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol

(1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 6102431) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is (1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID6102431
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name(1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOC[C@@H]1CC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H14O4/c8-3-4-1-2-5(9)7(11)6(4)10/h4-11H,1-3H2/t4-,5+,6+,7+/m0/s1
InChIKeyHSWSNXXNDSZDNQ-BDVNFPICSA-N
XLogP-1.53
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 6102431) is (1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol is OC[C@@H]1CC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is HSWSNXXNDSZDNQ-BDVNFPICSA-N. The full InChI is InChI=1S/C7H14O4/c8-3-4-1-2-5(9)7(11)6(4)10/h4-11H,1-3H2/t4-,5+,6+,7+/m0/s1.
What are the key properties of (1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 162.18 g/mol, XLogP of -1.53, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-4-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 6102431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).