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

C7H12O4 — CID 45083337

IUPAC5-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESOCC1=CC(O)C(O)C(O)C1
InChIInChI=1S/C7H12O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1,5-11H,2-3H2
InChIKeyKGJFYAVPKCSUTN-UHFFFAOYSA-N
MW160.17 g/mol
LogP-1.61
Rot. Bonds1

About 5-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

5-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 45083337) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 5-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name5-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID45083337
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name5-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESOCC1=CC(O)C(O)C(O)C1
InChIInChI=1S/C7H12O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1,5-11H,2-3H2
InChIKeyKGJFYAVPKCSUTN-UHFFFAOYSA-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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Related Compounds

Streptol, (+)-
CID 5288564
Valienol 1-phosphate(2-)
CID 118796916
Valienol 7-phosphate
CID 122706462
Valienol 1-phosphate
CID 50994405
(1~{S},2~{S},3~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
CID 134812742
(1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol
CID 134812744
(1R,2S,3R,4R)-5-fluoro-6-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol
CID 167530880
(1S,2S,3R)-4-hydroxymethylcyclopent-4-ene-1,2,3-triol
CID 10909700
Phomopoxide A
CID 146684221
Phomopoxide B
CID 146684222
Aspergone N
CID 156581221
Cladoscyclitol A
CID 170989051

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of 5-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 45083337) is 5-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for 5-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for 5-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is OCC1=CC(O)C(O)C(O)C1.
What is the InChIKey of 5-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is KGJFYAVPKCSUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1,5-11H,2-3H2.
What are the key properties of 5-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
5-(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 5-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 45083337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).