[4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene

C36H41NO8 — CID 174202213

IUPAC[4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene
SMILESC=CCC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(C)=O)C1NC(=O)C(C)(C)C.c1ccccc1
InChIInChI=1S/C30H35NO8.C6H6/c1-6-13-22-24(31-29(35)30(3,4)5)26(37-19(2)32)25(39-28(34)21-16-11-8-12-17-21)23(38-22)18-36-27(33)20-14-9-7-10-15-20;1-2-4-6-5-3-1/h6-12,14-17,22-26H,1,13,18H2,2-5H3,(H,31,35);1-6H
InChIKeyIXUXDBCVWBRDFC-UHFFFAOYSA-N
MW615.72 g/mol
LogP5.56
Rot. Bonds9

About [4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene

[4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene (PubChem CID 174202213) has the molecular formula C36H41NO8 and a molecular weight of 615.72 g/mol. Its IUPAC name is [4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene.

Molecular Properties

Compound Name[4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene
PubChem CID174202213
Molecular FormulaC36H41NO8
Molecular Weight615.72 g/mol
Exact Mass615.28
IUPAC Name[4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene
SMILESC=CCC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(C)=O)C1NC(=O)C(C)(C)C.c1ccccc1
InChIInChI=1S/C30H35NO8.C6H6/c1-6-13-22-24(31-29(35)30(3,4)5)26(37-19(2)32)25(39-28(34)21-16-11-8-12-17-21)23(38-22)18-36-27(33)20-14-9-7-10-15-20;1-2-4-6-5-3-1/h6-12,14-17,22-26H,1,13,18H2,2-5H3,(H,31,35);1-6H
InChIKeyIXUXDBCVWBRDFC-UHFFFAOYSA-N
XLogP5.56
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.72
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate
CID 11049571
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 14393274
[(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 21039570
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate
CID 102207326
[(2R,3R,4S,5S,6R)-6-acetamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 102290990
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene?
The IUPAC name of [4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene (CID 174202213) is [4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene.
What is the SMILES notation for [4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene?
The canonical SMILES for [4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene is C=CCC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(C)=O)C1NC(=O)C(C)(C)C.c1ccccc1.
What is the InChIKey of [4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene?
The InChIKey is IXUXDBCVWBRDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO8.C6H6/c1-6-13-22-24(31-29(35)30(3,4)5)26(37-19(2)32)25(39-28(34)21-16-11-8-12-17-21)23(38-22)18-36-27(33)20-14-9-7-10-15-20;1-2-4-6-5-3-1/h6-12,14-17,22-26H,1,13,18H2,2-5H3,(H,31,35);1-6H.
What are the key properties of [4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene?
[4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene has a molecular weight of 615.72 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-benzoyloxy-5-(2,2-dimethylpropanoylamino)-6-prop-2-enyloxan-2-yl]methyl benzoate;benzene is sourced from PubChem (CID 174202213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).