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

C7H12O4 — CID 166679986

IUPAC(1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESOCC1=CC[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H12O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1,5-11H,2-3H2/t5-,6+,7-/m0/s1
InChIKeyDGTCAQILTSGIAR-XVMARJQXSA-N
MW160.17 g/mol
LogP-1.61
Rot. Bonds1

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

(1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 166679986) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID166679986
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESOCC1=CC[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C7H12O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1,5-11H,2-3H2/t5-,6+,7-/m0/s1
InChIKeyDGTCAQILTSGIAR-XVMARJQXSA-N
XLogP-1.61
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 166679986) is (1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is OCC1=CC[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is DGTCAQILTSGIAR-XVMARJQXSA-N. The full InChI is InChI=1S/C7H12O4/c8-3-4-1-2-5(9)7(11)6(4)10/h1,5-11H,2-3H2/t5-,6+,7-/m0/s1.
What are the key properties of (1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
(1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 160.17 g/mol, XLogP of -1.61, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 166679986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).