[3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate

C23H28O12 — CID 541263

IUPAC[3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)(C(COc2ccccc2)OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H28O12/c1-13(24)29-11-19-21(32-15(3)26)22(33-16(4)27)23(35-19,34-17(5)28)20(31-14(2)25)12-30-18-9-7-6-8-10-18/h6-10,19-22H,11-12H2,1-5H3
InChIKeyRQPLHZKOEGJJRX-UHFFFAOYSA-N
MW496.47 g/mol
LogP1.08
Rot. Bonds10

About [3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate

[3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate (PubChem CID 541263) has the molecular formula C23H28O12 and a molecular weight of 496.47 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate
PubChem CID541263
Molecular FormulaC23H28O12
Molecular Weight496.47 g/mol
Exact Mass496.16
IUPAC Name[3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)(C(COc2ccccc2)OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H28O12/c1-13(24)29-11-19-21(32-15(3)26)22(33-16(4)27)23(35-19,34-17(5)28)20(31-14(2)25)12-30-18-9-7-6-8-10-18/h6-10,19-22H,11-12H2,1-5H3
InChIKeyRQPLHZKOEGJJRX-UHFFFAOYSA-N
XLogP1.08
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate
CID 538577
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
[3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate
CID 71117768
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-bromo-3-(phenoxymethyl)phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131622
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-hydroxy-5-(pyridine-3-carbonylamino)oxolan-2-yl]methyl acetate
CID 170693392
[(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,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3S,4R,5S,6R)-3,4,6-triacetyloxy-5-[(R)-acetyloxy(phenyl)methyl]oxan-2-yl]methyl acetate
CID 10719502
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-ethoxyphenyl)butyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 175112103
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101068299
[(2R,3R,4S,5R,6R)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 69227069

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate (CID 541263) is [3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)(C(COc2ccccc2)OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate?
The InChIKey is RQPLHZKOEGJJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O12/c1-13(24)29-11-19-21(32-15(3)26)22(33-16(4)27)23(35-19,34-17(5)28)20(31-14(2)25)12-30-18-9-7-6-8-10-18/h6-10,19-22H,11-12H2,1-5H3.
What are the key properties of [3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate has a molecular weight of 496.47 g/mol, XLogP of 1.08, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-5-(1-acetyloxy-2-phenoxyethyl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 541263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).