[(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate

C15H22O7 — CID 11313037

IUPAC[(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@@H]1C(=C)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1OC
InChIInChI=1S/C15H22O7/c1-6-7-19-14-9(2)13(21-11(4)17)12(8-20-10(3)16)22-15(14)18-5/h6,12-15H,1-2,7-8H2,3-5H3/t12-,13+,14-,15+/m1/s1
InChIKeyLYAZAAMNHJGBAQ-BARDWOONSA-N
MW314.33 g/mol
LogP0.98
Rot. Bonds7

About [(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate

[(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate (PubChem CID 11313037) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is [(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate
PubChem CID11313037
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name[(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@@H]1C(=C)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1OC
InChIInChI=1S/C15H22O7/c1-6-7-19-14-9(2)13(21-11(4)17)12(8-20-10(3)16)22-15(14)18-5/h6,12-15H,1-2,7-8H2,3-5H3/t12-,13+,14-,15+/m1/s1
InChIKeyLYAZAAMNHJGBAQ-BARDWOONSA-N
XLogP0.98
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

Acetic acid, 3,5-diacetoxy-2-acetoxymethyl-6-allyloxytetrahydropyran-4-yl ester
CID 539900
Allyl 2,3,4,6-tetra-O-acetyl-a-D-mannopyranoside
CID 11811156
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate
CID 134878328
Lactal Hexaacetate
CID 2734746
(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-beta-D-galactopyranoside
CID 7091156
4-Penten-1-yl 2,3,4,6-tetra-O-acetyl-b-D-glucopyranoside
CID 10409646
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 14630318
6,7-dideoxy-1,2,3,4-tetraacetate-L-galacto-hept-6-enopyranose
CID 58013660
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
CID 68792360
[(2R,3S,4S,5R,6S)-3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate
CID 69943628
Allyl 2,3,4,6-tetra-O-acetyl-alpha-D-mannopyranoside
CID 139777891

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate (CID 11313037) is [(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate is C=CCO[C@@H]1C(=C)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1OC.
What is the InChIKey of [(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate?
The InChIKey is LYAZAAMNHJGBAQ-BARDWOONSA-N. The full InChI is InChI=1S/C15H22O7/c1-6-7-19-14-9(2)13(21-11(4)17)12(8-20-10(3)16)22-15(14)18-5/h6,12-15H,1-2,7-8H2,3-5H3/t12-,13+,14-,15+/m1/s1.
What are the key properties of [(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate?
[(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate has a molecular weight of 314.33 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,6S)-3-acetyloxy-6-methoxy-4-methylidene-5-prop-2-enoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11313037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).