[3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate

C22H30O15 — CID 538577

IUPAC[3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H30O15/c1-10(23)30-8-17-19(33-13(4)26)20(34-14(5)27)21(35-15(6)28)22(37-17,36-16(7)29)18(32-12(3)25)9-31-11(2)24/h17-21H,8-9H2,1-7H3
InChIKeyMFYYLYYQLRNQLI-UHFFFAOYSA-N
MW534.47 g/mol
LogP-0.50
Rot. Bonds10

About [3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate

[3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate (PubChem CID 538577) has the molecular formula C22H30O15 and a molecular weight of 534.47 g/mol. Its IUPAC name is [3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate
PubChem CID538577
Molecular FormulaC22H30O15
Molecular Weight534.47 g/mol
Exact Mass534.16
IUPAC Name[3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C22H30O15/c1-10(23)30-8-17-19(33-13(4)26)20(34-14(5)27)21(35-15(6)28)22(37-17,36-16(7)29)18(32-12(3)25)9-31-11(2)24/h17-21H,8-9H2,1-7H3
InChIKeyMFYYLYYQLRNQLI-UHFFFAOYSA-N
XLogP-0.50
TPSA193.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate
CID 541263
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 90799321
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(2R,3R,4R,5R,6S)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102050378
[(2R,3R,4S,5R,6R)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 69227069
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
(3,4,5-triacetyloxy-6-carbamoyl-6-hydroxyoxan-2-yl)methyl acetate
CID 85395163
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-carbamoyl-6-methoxyoxan-2-yl]methyl acetate
CID 101466757
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethyl)-6-hydroxyoxan-2-yl]methyl acetate
CID 70529003
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 89428655
[(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 135224019

Frequently Asked Questions

What is the IUPAC name of [3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate (CID 538577) is [3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate?
The InChIKey is MFYYLYYQLRNQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O15/c1-10(23)30-8-17-19(33-13(4)26)20(34-14(5)27)21(35-15(6)28)22(37-17,36-16(7)29)18(32-12(3)25)9-31-11(2)24/h17-21H,8-9H2,1-7H3.
What are the key properties of [3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate?
[3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate has a molecular weight of 534.47 g/mol, XLogP of -0.50, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 538577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).