(6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate

C29H27NO9 — CID 163702613

IUPAC(6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate
SMILESCC(=O)OC1OC(COC(=O)c2ccccc2)C(N)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C29H27NO9/c1-18(31)36-29-25(39-28(34)21-15-9-4-10-16-21)24(38-27(33)20-13-7-3-8-14-20)23(30)22(37-29)17-35-26(32)19-11-5-2-6-12-19/h2-16,22-25,29H,17,30H2,1H3
InChIKeyKCIQCWPCWLFCKW-UHFFFAOYSA-N
MW533.53 g/mol
LogP2.91
Rot. Bonds8

About (6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate

(6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate (PubChem CID 163702613) has the molecular formula C29H27NO9 and a molecular weight of 533.53 g/mol. Its IUPAC name is (6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate
PubChem CID163702613
Molecular FormulaC29H27NO9
Molecular Weight533.53 g/mol
Exact Mass533.17
IUPAC Name(6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate
SMILESCC(=O)OC1OC(COC(=O)c2ccccc2)C(N)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C29H27NO9/c1-18(31)36-29-25(39-28(34)21-15-9-4-10-16-21)24(38-27(33)20-13-7-3-8-14-20)23(30)22(37-29)17-35-26(32)19-11-5-2-6-12-19/h2-16,22-25,29H,17,30H2,1H3
InChIKeyKCIQCWPCWLFCKW-UHFFFAOYSA-N
XLogP2.91
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 99664232
[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 70920419
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate?
The IUPAC name of (6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate (CID 163702613) is (6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate.
What is the SMILES notation for (6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate?
The canonical SMILES for (6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate is CC(=O)OC1OC(COC(=O)c2ccccc2)C(N)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of (6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate?
The InChIKey is KCIQCWPCWLFCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO9/c1-18(31)36-29-25(39-28(34)21-15-9-4-10-16-21)24(38-27(33)20-13-7-3-8-14-20)23(30)22(37-29)17-35-26(32)19-11-5-2-6-12-19/h2-16,22-25,29H,17,30H2,1H3.
What are the key properties of (6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate?
(6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate has a molecular weight of 533.53 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate is sourced from PubChem (CID 163702613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).