[4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate

C28H30O12 — CID 569209

IUPAC[4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
SMILESCC(=O)OCc1ccccc1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H30O12/c1-16(29)34-14-21-12-8-9-13-22(21)38-28-26(40-27(33)20-10-6-5-7-11-20)25(37-19(4)32)24(36-18(3)31)23(39-28)15-35-17(2)30/h5-13,23-26,28H,14-15H2,1-4H3
InChIKeyZNRCPWOJCJKPQU-UHFFFAOYSA-N
MW558.54 g/mol
LogP2.51
Rot. Bonds10

About [4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate

[4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate (PubChem CID 569209) has the molecular formula C28H30O12 and a molecular weight of 558.54 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
PubChem CID569209
Molecular FormulaC28H30O12
Molecular Weight558.54 g/mol
Exact Mass558.17
IUPAC Name[4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
SMILESCC(=O)OCc1ccccc1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H30O12/c1-16(29)34-14-21-12-8-9-13-22(21)38-28-26(40-27(33)20-10-6-5-7-11-20)25(37-19(4)32)24(36-18(3)31)23(39-28)15-35-17(2)30/h5-13,23-26,28H,14-15H2,1-4H3
InChIKeyZNRCPWOJCJKPQU-UHFFFAOYSA-N
XLogP2.51
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
CID 101278650
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 132938749
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-phenylmethoxyphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 90741032
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71752681
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-carbamoylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 68875323

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate?
The IUPAC name of [4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate (CID 569209) is [4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate.
What is the SMILES notation for [4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate?
The canonical SMILES for [4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate is CC(=O)OCc1ccccc1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(=O)c1ccccc1.
What is the InChIKey of [4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate?
The InChIKey is ZNRCPWOJCJKPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O12/c1-16(29)34-14-21-12-8-9-13-22(21)38-28-26(40-27(33)20-10-6-5-7-11-20)25(37-19(4)32)24(36-18(3)31)23(39-28)15-35-17(2)30/h5-13,23-26,28H,14-15H2,1-4H3.
What are the key properties of [4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate?
[4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate has a molecular weight of 558.54 g/mol, XLogP of 2.51, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate is sourced from PubChem (CID 569209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).