(2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C13H22O6 — CID 10468569

IUPAC(2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCC2=CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h4,9-17H,1-3,5-7H2/t9-,10-,11+,12-,13-/m1/s1
InChIKeyOPCXHVPXTXLFFZ-UJPOAAIJSA-N
MW274.31 g/mol
LogP-0.70
Rot. Bonds4

About (2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10468569) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10468569
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCC2=CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H22O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h4,9-17H,1-3,5-7H2/t9-,10-,11+,12-,13-/m1/s1
InChIKeyOPCXHVPXTXLFFZ-UJPOAAIJSA-N
XLogP-0.70
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 (2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10468569) is (2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](OCC2=CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OPCXHVPXTXLFFZ-UJPOAAIJSA-N. The full InChI is InChI=1S/C13H22O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h4,9-17H,1-3,5-7H2/t9-,10-,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 274.31 g/mol, XLogP of -0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-(cyclohexen-1-ylmethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10468569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).