[(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate

C16H22O9 — CID 10808298

IUPAC[(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate
SMILESC=C(C)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O9/c1-7(2)12-13(21-8(3)17)14(22-9(4)18)15(23-10(5)19)16(25-12)24-11(6)20/h12-16H,1H2,2-6H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyKTFUEZXLUSQPQL-IBEHDNSVSA-N
MW358.34 g/mol
LogP0.65
Rot. Bonds5

About [(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate

[(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate (PubChem CID 10808298) has the molecular formula C16H22O9 and a molecular weight of 358.34 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate
PubChem CID10808298
Molecular FormulaC16H22O9
Molecular Weight358.34 g/mol
Exact Mass358.13
IUPAC Name[(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate
SMILESC=C(C)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H22O9/c1-7(2)12-13(21-8(3)17)14(22-9(4)18)15(23-10(5)19)16(25-12)24-11(6)20/h12-16H,1H2,2-6H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyKTFUEZXLUSQPQL-IBEHDNSVSA-N
XLogP0.65
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(2-methylprop-1-enyl)oxan-2-yl]methyl acetate
CID 102309674
Lactal Hexaacetate
CID 2734746
(2-O-methacryloyl)2-hydroxyethyl 2,3,4,6-tetra-O-acetyl beta-D-galactopyranoside
CID 3247065
6,7-dideoxy-1,2,3,4-tetraacetate-L-galacto-hept-6-enopyranose
CID 58013660
[(2R,3S,4S,5R,6S)-3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate
CID 69943628
Hexa-O-acetylmaltal
CID 2734747
(3,4,5-Triacetyloxy-6-ethenyloxan-2-yl)methyl acetate
CID 14212696
2-(2',3',4',6'-tetra-O-acetyl-beta-d-glucosyloxy)ethyl methacrylate
CID 11248165
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-6-methoxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate
CID 11824476
[1-(1,3-Dioxan-2-yl)-4-methylidenehexan-3-yl] acetate
CID 14173485
(4S)-4-[(S)-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(methoxymethoxy)methyl]-2,2-dimethyl-5-methylidene-1,3-dioxane
CID 16037432
(3,5,6-Triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl)methyl acetate
CID 18755986

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate (CID 10808298) is [(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate is C=C(C)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate?
The InChIKey is KTFUEZXLUSQPQL-IBEHDNSVSA-N. The full InChI is InChI=1S/C16H22O9/c1-7(2)12-13(21-8(3)17)14(22-9(4)18)15(23-10(5)19)16(25-12)24-11(6)20/h12-16H,1H2,2-6H3/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate?
[(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate has a molecular weight of 358.34 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2,3,5-triacetyloxy-6-prop-1-en-2-yloxan-4-yl] acetate is sourced from PubChem (CID 10808298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).