(5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate

C32H32O9 — CID 20781351

IUPAC(5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate
SMILESCC(=O)OC1(C)OC(C)(COC(=O)c2ccccc2)C(C)(OC(=O)c2ccccc2)C1(C)OC(=O)c1ccccc1
InChIInChI=1S/C32H32O9/c1-22(33)38-32(5)31(4,40-28(36)25-19-13-8-14-20-25)30(3,39-27(35)24-17-11-7-12-18-24)29(2,41-32)21-37-26(34)23-15-9-6-10-16-23/h6-20H,21H2,1-5H3
InChIKeyBBGAINUMIJNQGX-UHFFFAOYSA-N
MW560.60 g/mol
LogP5.14
Rot. Bonds8

About (5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate

(5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate (PubChem CID 20781351) has the molecular formula C32H32O9 and a molecular weight of 560.60 g/mol. Its IUPAC name is (5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate
PubChem CID20781351
Molecular FormulaC32H32O9
Molecular Weight560.60 g/mol
Exact Mass560.20
IUPAC Name(5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate
SMILESCC(=O)OC1(C)OC(C)(COC(=O)c2ccccc2)C(C)(OC(=O)c2ccccc2)C1(C)OC(=O)c1ccccc1
InChIInChI=1S/C32H32O9/c1-22(33)38-32(5)31(4,40-28(36)25-19-13-8-14-20-25)30(3,39-27(35)24-17-11-7-12-18-24)29(2,41-32)21-37-26(34)23-15-9-6-10-16-23/h6-20H,21H2,1-5H3
InChIKeyBBGAINUMIJNQGX-UHFFFAOYSA-N
XLogP5.14
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
CID 163980482
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
[2-(hydroxymethyl)-1,3-dioxan-2-yl]methyl benzoate
CID 59792406
(1-methylcyclopropyl) benzoate
CID 14416714
[8-(benzoyloxymethyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl]methyl benzoate
CID 118899810
(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate
CID 86212389
[(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate
CID 101078741
[(Z)-3-[(2S,3R)-3-(acetyloxymethyl)-3-(benzoyloxymethyl)oxiran-2-yl]prop-2-enyl] benzoate
CID 11538790
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126553862

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate?
The IUPAC name of (5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate (CID 20781351) is (5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate.
What is the SMILES notation for (5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate?
The canonical SMILES for (5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate is CC(=O)OC1(C)OC(C)(COC(=O)c2ccccc2)C(C)(OC(=O)c2ccccc2)C1(C)OC(=O)c1ccccc1.
What is the InChIKey of (5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate?
The InChIKey is BBGAINUMIJNQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O9/c1-22(33)38-32(5)31(4,40-28(36)25-19-13-8-14-20-25)30(3,39-27(35)24-17-11-7-12-18-24)29(2,41-32)21-37-26(34)23-15-9-6-10-16-23/h6-20H,21H2,1-5H3.
What are the key properties of (5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate?
(5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate has a molecular weight of 560.60 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-3,4-dibenzoyloxy-2,3,4,5-tetramethyloxolan-2-yl)methyl benzoate is sourced from PubChem (CID 20781351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).