[4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate

C13H20O8 — CID 575602

IUPAC[4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate
SMILESCOC1OC(C(C)OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C13H20O8/c1-6(18-7(2)14)10-11(19-8(3)15)12(20-9(4)16)13(17-5)21-10/h6,10-13H,1-5H3
InChIKeyHMVFOJSUPVDRSC-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.17
Rot. Bonds5

About [4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate

[4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate (PubChem CID 575602) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is [4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate
PubChem CID575602
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Name[4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate
SMILESCOC1OC(C(C)OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C13H20O8/c1-6(18-7(2)14)10-11(19-8(3)15)12(20-9(4)16)13(17-5)21-10/h6,10-13H,1-5H3
InChIKeyHMVFOJSUPVDRSC-UHFFFAOYSA-N
XLogP0.17
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate
CID 173075340
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate
CID 10652004
[(2S,3S,4S,5R,6S)-3,5-diacetyloxy-2-[acetyloxy(methylsulfanyl)methyl]-6-methoxyoxan-4-yl] acetate
CID 134916451
[(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
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(2S,3R,4S)-2-[(1R)-1-acetyloxyethyl]-4-methoxyoxolan-3-yl] acetate
CID 6428079
[(2R,3R,4S,5S)-4-acetyloxy-2,5-di(propan-2-yl)oxolan-3-yl] acetate
CID 164775782
[3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate
CID 123668070
[4,5-diacetyloxy-2-(1-acetyloxy-2-amino-2-oxoethyl)oxolan-3-yl] acetate
CID 539106
[(3S,4R)-5-[(2S)-but-3-yn-2-yl]-2-methoxy-4-methyloxolan-3-yl] acetate
CID 88673318
[(3R,4S)-4-acetyloxy-2-[(1S)-1-acetyloxyprop-2-ynyl]-5-methoxyoxolan-3-yl] acetate;(3S,4R,5S,6S)-6-ethynyloxane-2,3,4,5-tetrol
CID 162172860

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate?
The IUPAC name of [4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate (CID 575602) is [4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate.
What is the SMILES notation for [4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate?
The canonical SMILES for [4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate is COC1OC(C(C)OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate?
The InChIKey is HMVFOJSUPVDRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O8/c1-6(18-7(2)14)10-11(19-8(3)15)12(20-9(4)16)13(17-5)21-10/h6,10-13H,1-5H3.
What are the key properties of [4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate?
[4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate has a molecular weight of 304.30 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate is sourced from PubChem (CID 575602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).