[3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate

C28H23NO7 — CID 59649569

IUPAC[3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate
SMILESC=C=NC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H23NO7/c1-2-29-25-24(36-28(32)21-16-10-5-11-17-21)23(35-27(31)20-14-8-4-9-15-20)22(34-25)18-33-26(30)19-12-6-3-7-13-19/h3-17,22-25H,1,18H2
InChIKeyQNOCJZAFAUABGE-UHFFFAOYSA-N
MW485.49 g/mol
LogP3.88
Rot. Bonds8

About [3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate

[3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate (PubChem CID 59649569) has the molecular formula C28H23NO7 and a molecular weight of 485.49 g/mol. Its IUPAC name is [3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate
PubChem CID59649569
Molecular FormulaC28H23NO7
Molecular Weight485.49 g/mol
Exact Mass485.15
IUPAC Name[3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate
SMILESC=C=NC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H23NO7/c1-2-29-25-24(36-28(32)21-16-10-5-11-17-21)23(35-27(31)20-14-8-4-9-15-20)22(34-25)18-33-26(30)19-12-6-3-7-13-19/h3-17,22-25H,1,18H2
InChIKeyQNOCJZAFAUABGE-UHFFFAOYSA-N
XLogP3.88
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 71164685
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806351
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-chlorooxolan-2-yl]methyl benzoate
CID 12806353

Frequently Asked Questions

What is the IUPAC name of [3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate?
The IUPAC name of [3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate (CID 59649569) is [3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate is C=C=NC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate?
The InChIKey is QNOCJZAFAUABGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO7/c1-2-29-25-24(36-28(32)21-16-10-5-11-17-21)23(35-27(31)20-14-8-4-9-15-20)22(34-25)18-33-26(30)19-12-6-3-7-13-19/h3-17,22-25H,1,18H2.
What are the key properties of [3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate?
[3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate has a molecular weight of 485.49 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dibenzoyloxy-5-(ethenylideneamino)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 59649569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).