(2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol

C13H22O6 — CID 67828521

IUPAC(2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol
SMILESC=CCC(O)[C@H]1O[C@H](OC)[C@@](O)(CC=C)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H22O6/c1-4-6-8(14)10-9(15)11(16)13(17,7-5-2)12(18-3)19-10/h4-5,8-12,14-17H,1-2,6-7H2,3H3/t8?,9-,10+,11-,12-,13+/m0/s1
InChIKeyPAUHIKBTYLMLQK-ZIBUBQQJSA-N
MW274.31 g/mol
LogP-0.68
Rot. Bonds6

About (2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol

(2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol (PubChem CID 67828521) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol
PubChem CID67828521
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol
SMILESC=CCC(O)[C@H]1O[C@H](OC)[C@@](O)(CC=C)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H22O6/c1-4-6-8(14)10-9(15)11(16)13(17,7-5-2)12(18-3)19-10/h4-5,8-12,14-17H,1-2,6-7H2,3H3/t8?,9-,10+,11-,12-,13+/m0/s1
InChIKeyPAUHIKBTYLMLQK-ZIBUBQQJSA-N
XLogP-0.68
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol (CID 67828521) is (2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol is C=CCC(O)[C@H]1O[C@H](OC)[C@@](O)(CC=C)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol?
The InChIKey is PAUHIKBTYLMLQK-ZIBUBQQJSA-N. The full InChI is InChI=1S/C13H22O6/c1-4-6-8(14)10-9(15)11(16)13(17,7-5-2)12(18-3)19-10/h4-5,8-12,14-17H,1-2,6-7H2,3H3/t8?,9-,10+,11-,12-,13+/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol has a molecular weight of 274.31 g/mol, XLogP of -0.68, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-6-(1-hydroxybut-3-enyl)-2-methoxy-3-prop-2-enyloxane-3,4,5-triol is sourced from PubChem (CID 67828521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).