[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate

C21H26O10 — CID 560999

IUPAC[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C1OC(OCc2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H26O10/c1-12(22)26-11-17(28-13(2)23)18-19(29-14(3)24)20(30-15(4)25)21(31-18)27-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3
InChIKeyHQEIBWXKBNNFQF-UHFFFAOYSA-N
MW438.43 g/mol
LogP1.29
Rot. Bonds9

About [2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate

[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate (PubChem CID 560999) has the molecular formula C21H26O10 and a molecular weight of 438.43 g/mol. Its IUPAC name is [2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
PubChem CID560999
Molecular FormulaC21H26O10
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC Name[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C1OC(OCc2ccccc2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H26O10/c1-12(22)26-11-17(28-13(2)23)18-19(29-14(3)24)20(30-15(4)25)21(31-18)27-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3
InChIKeyHQEIBWXKBNNFQF-UHFFFAOYSA-N
XLogP1.29
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-acetyloxy-2-[(2S,3S,4R,5S)-3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl]ethyl] acetate
CID 23240591
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
[2-acetyloxy-2-(3,4-diacetyloxy-5-propoxyoxolan-2-yl)ethyl] acetate
CID 538653
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]ethyl] acetate
CID 22212978
[(2S)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl] acetate
CID 14216846
[(2R)-2-acetyloxy-2-[(2R,3S,4S,5R)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]ethyl] acetate
CID 10741767
[(2R)-2-acetyloxy-2-[(2R,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]ethyl] acetate
CID 23235835
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate
CID 85216119
[(2S)-2-[(2R,3aR,5R,6S,6aR)-6-acetyloxy-2-phenyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 39355399
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate?
The IUPAC name of [2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate (CID 560999) is [2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate.
What is the SMILES notation for [2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate?
The canonical SMILES for [2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate is CC(=O)OCC(OC(C)=O)C1OC(OCc2ccccc2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate?
The InChIKey is HQEIBWXKBNNFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O10/c1-12(22)26-11-17(28-13(2)23)18-19(29-14(3)24)20(30-15(4)25)21(31-18)27-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3.
What are the key properties of [2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate?
[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate has a molecular weight of 438.43 g/mol, XLogP of 1.29, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate is sourced from PubChem (CID 560999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).