[3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate

C19H26O11 — CID 14778180

IUPAC[3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate
SMILESC=COC/C=C/OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H26O11/c1-6-24-8-7-9-25-19-18(29-14(5)23)17(28-13(4)22)16(27-12(3)21)15(30-19)10-26-11(2)20/h6-7,9,15-19H,1,8,10H2,2-5H3/b9-7+
InChIKeyKITDHIRSGQZGDF-VQHVLOKHSA-N
MW430.41 g/mol
LogP0.76
Rot. Bonds10

About [3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate (PubChem CID 14778180) has the molecular formula C19H26O11 and a molecular weight of 430.41 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate
PubChem CID14778180
Molecular FormulaC19H26O11
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name[3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate
SMILESC=COC/C=C/OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H26O11/c1-6-24-8-7-9-25-19-18(29-14(5)23)17(28-13(4)22)16(27-12(3)21)15(30-19)10-26-11(2)20/h6-7,9,15-19H,1,8,10H2,2-5H3/b9-7+
InChIKeyKITDHIRSGQZGDF-VQHVLOKHSA-N
XLogP0.76
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, 3,5-diacetoxy-2-acetoxymethyl-6-allyloxytetrahydropyran-4-yl ester
CID 539900
Gal2Ac3Ac4Ac6Ac(a1-6)Gal2Ac3Ac4Ac(a1-6)Glc2Ac3Ac4Ac(b)-O-allyl
CID 16739319
Gal2Ac3Ac4Ac6Ac(a1-6)Gal2Ac3Ac4Ac(a1-6)Glc2Ac3Ac4Ac(a)-O-allyl
CID 44430864
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(allyloxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 7077020
Allyl 2,3,4,6-tetra-O-acetyl-a-D-mannopyranoside
CID 11811156
4-O-Allylxylopyranose
CID 197431
2,2,2-trifluoroethyl (Z)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trifluoroethoxy)prop-2-enoate
CID 102575208
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate
CID 134878328
(2S,3R,4R,5R,6R)-5-fluoro-2-methoxy-3,4-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane
CID 146018800
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methyl-6-oxopyran-4-yl)oxyoxan-2-yl]methyl acetate
CID 162959936
Ywgrhaqlybegku-zgsctmrnsa-
CID 11733660
Cocwnoalbadfat-yutabhipsa-
CID 14286905

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate (CID 14778180) is [3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate is C=COC/C=C/OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate?
The InChIKey is KITDHIRSGQZGDF-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H26O11/c1-6-24-8-7-9-25-19-18(29-14(5)23)17(28-13(4)22)16(27-12(3)21)15(30-19)10-26-11(2)20/h6-7,9,15-19H,1,8,10H2,2-5H3/b9-7+.
What are the key properties of [3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 430.41 g/mol, XLogP of 0.76, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[(E)-3-ethenoxyprop-1-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 14778180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).