[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate

C11H18O6 — CID 90368674

IUPAC[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C11H18O6/c1-3-4-7-11(16-6(2)13)10(15)9(14)8(5-12)17-7/h3,7-12,14-15H,1,4-5H2,2H3/t7-,8-,9-,10+,11-/m1/s1
InChIKeyDBNKPESFBQNQHB-MVCUBJFGSA-N
MW246.26 g/mol
LogP-1.02
Rot. Bonds4

About [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate

[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate (PubChem CID 90368674) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate
PubChem CID90368674
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C11H18O6/c1-3-4-7-11(16-6(2)13)10(15)9(14)8(5-12)17-7/h3,7-12,14-15H,1,4-5H2,2H3/t7-,8-,9-,10+,11-/m1/s1
InChIKeyDBNKPESFBQNQHB-MVCUBJFGSA-N
XLogP-1.02
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate
CID 101070907
[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol
CID 14259408
2-(hydroxymethyl)-6-prop-2-enyloxane-3,4,5-triol
CID 162127183
[(2R,3R,4S,5S,6R)-3-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 56627042
[(2S,5R)-4-acetyloxy-5-(azidomethyl)-2-prop-2-enyloxolan-3-yl] acetate
CID 134856577
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl] acetate
CID 54161603
(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid
CID 170073091
[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate
CID 174063951
[(2S,3R,4S,5S)-5-acetyloxy-2-ethyl-4-methoxy-6-prop-2-enyloxan-3-yl] acetate
CID 101101985
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
(3R,4S,5R,6R)-5-methoxy-6-prop-2-enyloxane-2,3,4-triol
CID 162462298

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate (CID 90368674) is [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate is C=CC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate?
The InChIKey is DBNKPESFBQNQHB-MVCUBJFGSA-N. The full InChI is InChI=1S/C11H18O6/c1-3-4-7-11(16-6(2)13)10(15)9(14)8(5-12)17-7/h3,7-12,14-15H,1,4-5H2,2H3/t7-,8-,9-,10+,11-/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate?
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate has a molecular weight of 246.26 g/mol, XLogP of -1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate is sourced from PubChem (CID 90368674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).