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

C7H14O4 — CID 100932205

IUPAC(1S,2S,3R)-1-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOC[C@@]1(O)CCC[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H14O4/c8-4-7(11)3-1-2-5(9)6(7)10/h5-6,8-11H,1-4H2/t5-,6+,7+/m1/s1
InChIKeyBABPQVRKCWHCMZ-VQVTYTSYSA-N
MW162.18 g/mol
LogP-1.38
Rot. Bonds1

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

(1S,2S,3R)-1-(hydroxymethyl)cyclohexane-1,2,3-triol (PubChem CID 100932205) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is (1S,2S,3R)-1-(hydroxymethyl)cyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3R)-1-(hydroxymethyl)cyclohexane-1,2,3-triol
PubChem CID100932205
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name(1S,2S,3R)-1-(hydroxymethyl)cyclohexane-1,2,3-triol
SMILESOC[C@@]1(O)CCC[C@@H](O)[C@@H]1O
InChIInChI=1S/C7H14O4/c8-4-7(11)3-1-2-5(9)6(7)10/h5-6,8-11H,1-4H2/t5-,6+,7+/m1/s1
InChIKeyBABPQVRKCWHCMZ-VQVTYTSYSA-N
XLogP-1.38
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 ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-1-(hydroxymethyl)cyclohexane-1,2,3-triol?
The IUPAC name of (1S,2S,3R)-1-(hydroxymethyl)cyclohexane-1,2,3-triol (CID 100932205) is (1S,2S,3R)-1-(hydroxymethyl)cyclohexane-1,2,3-triol.
What is the SMILES notation for (1S,2S,3R)-1-(hydroxymethyl)cyclohexane-1,2,3-triol?
The canonical SMILES for (1S,2S,3R)-1-(hydroxymethyl)cyclohexane-1,2,3-triol is OC[C@@]1(O)CCC[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S,3R)-1-(hydroxymethyl)cyclohexane-1,2,3-triol?
The InChIKey is BABPQVRKCWHCMZ-VQVTYTSYSA-N. The full InChI is InChI=1S/C7H14O4/c8-4-7(11)3-1-2-5(9)6(7)10/h5-6,8-11H,1-4H2/t5-,6+,7+/m1/s1.
What are the key properties of (1S,2S,3R)-1-(hydroxymethyl)cyclohexane-1,2,3-triol?
(1S,2S,3R)-1-(hydroxymethyl)cyclohexane-1,2,3-triol has a molecular weight of 162.18 g/mol, XLogP of -1.38, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-1-(hydroxymethyl)cyclohexane-1,2,3-triol is sourced from PubChem (CID 100932205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).