[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] acetate

C13H20O8 — CID 134930697

IUPAC[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] acetate
SMILESC=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H20O8/c1-4-5-18-13-12(20-8(3)16)11(19-7(2)15)10(17)9(6-14)21-13/h4,9-14,17H,1,5-6H2,2-3H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyKUAOMQBTBMZDTA-LBELIVKGSA-N
MW304.30 g/mol
LogP-0.87
Rot. Bonds6

About [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] acetate

[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] acetate (PubChem CID 134930697) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] acetate
PubChem CID134930697
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Name[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] acetate
SMILESC=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H20O8/c1-4-5-18-13-12(20-8(3)16)11(19-7(2)15)10(17)9(6-14)21-13/h4,9-14,17H,1,5-6H2,2-3H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyKUAOMQBTBMZDTA-LBELIVKGSA-N
XLogP-0.87
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-Octen-3-yl glucoside
CID 73817234
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 349482
Acetic acid, 3,5-diacetoxy-2-acetoxymethyl-6-allyloxytetrahydropyran-4-yl ester
CID 539900
Allyl galactopyranoside
CID 151026
alpha-D-Glucopyranose, 1,3,4,6-tetraacetate
CID 11089343
prop-2-en-1-yl 4-O-methyl-alpha-D-mannopyranoside
CID 124222715
(2R,3R,4S,5R,6R)-2-(Allyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 11020396
Allyl alpha-D-mannopyranoside
CID 11183597
Allyl-beta-D-glucopyranoside
CID 11736138
beta-D-Glucopyranose, 1,2,3,4-tetraacetate
CID 83136
beta-D-Mannopyranose, 1,3,4,6-tetraacetate
CID 7269409
Crocin 5
CID 100956919

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] acetate (CID 134930697) is [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] acetate is C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] acetate?
The InChIKey is KUAOMQBTBMZDTA-LBELIVKGSA-N. The full InChI is InChI=1S/C13H20O8/c1-4-5-18-13-12(20-8(3)16)11(19-7(2)15)10(17)9(6-14)21-13/h4,9-14,17H,1,5-6H2,2-3H3/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] acetate?
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] acetate has a molecular weight of 304.30 g/mol, XLogP of -0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl] acetate is sourced from PubChem (CID 134930697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).