[(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate

C13H18O7 — CID 15332282

IUPAC[(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate
SMILESC=C1[C@@H](OC(C)=O)[C@H](OC(C)=O)O[C@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C13H18O7/c1-6-11(18-8(3)14)7(2)17-13(20-10(5)16)12(6)19-9(4)15/h7,11-13H,1H2,2-5H3/t7-,11+,12-,13+/m1/s1
InChIKeyCUGHYDMTDMCSFW-KQXJFYCDSA-N
MW286.28 g/mol
LogP0.71
Rot. Bonds3

About [(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate

[(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate (PubChem CID 15332282) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is [(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate
PubChem CID15332282
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name[(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate
SMILESC=C1[C@@H](OC(C)=O)[C@H](OC(C)=O)O[C@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C13H18O7/c1-6-11(18-8(3)14)7(2)17-13(20-10(5)16)12(6)19-9(4)15/h7,11-13H,1H2,2-5H3/t7-,11+,12-,13+/m1/s1
InChIKeyCUGHYDMTDMCSFW-KQXJFYCDSA-N
XLogP0.71
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Lactal Hexaacetate
CID 2734746
(2-O-methacryloyl)2-hydroxyethyl 2,3,4,6-tetra-O-acetyl beta-D-galactopyranoside
CID 3247065
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxan-2-yl]methyl acetate
CID 11290867
(2R,3R,4S,5R)-3,4,5-tris(methoxymethoxy)-2-(methoxymethoxymethyl)-6-methylideneoxane
CID 15489480
6,7-dideoxy-1,2,3,4-tetraacetate-L-galacto-hept-6-enopyranose
CID 58013660
(3R)-3,4,5-tris(methoxymethoxy)-2-(methoxymethoxymethyl)-6-methylideneoxane
CID 68238096
[(2R,3S,4S,5R,6S)-3,5,6-triacetyloxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate
CID 69943628
Hexa-O-acetylmaltal
CID 2734747
2-(2',3',4',6'-tetra-O-acetyl-beta-d-glucosyloxy)ethyl methacrylate
CID 11248165
[5-(1,3-Dioxan-2-yl)-2-methylpent-1-en-3-yl] acetate
CID 14173484
[1-(1,3-Dioxan-2-yl)-4-methylidenehexan-3-yl] acetate
CID 14173485
[(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 15705276

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate (CID 15332282) is [(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate is C=C1[C@@H](OC(C)=O)[C@H](OC(C)=O)O[C@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate?
The InChIKey is CUGHYDMTDMCSFW-KQXJFYCDSA-N. The full InChI is InChI=1S/C13H18O7/c1-6-11(18-8(3)14)7(2)17-13(20-10(5)16)12(6)19-9(4)15/h7,11-13H,1H2,2-5H3/t7-,11+,12-,13+/m1/s1.
What are the key properties of [(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate?
[(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate has a molecular weight of 286.28 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,6S)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate is sourced from PubChem (CID 15332282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).