(5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate

C24H25NO8 — CID 71171088

IUPAC(5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate
SMILESCC(=O)NC1C(OC(=O)c2ccccc2)CC(COC(=O)c2ccccc2)OC1OC(C)=O
InChIInChI=1S/C24H25NO8/c1-15(26)25-21-20(33-23(29)18-11-7-4-8-12-18)13-19(32-24(21)31-16(2)27)14-30-22(28)17-9-5-3-6-10-17/h3-12,19-21,24H,13-14H2,1-2H3,(H,25,26)
InChIKeyMTPNQPYAMCXRCF-UHFFFAOYSA-N
MW455.46 g/mol
LogP2.25
Rot. Bonds7

About (5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate

(5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate (PubChem CID 71171088) has the molecular formula C24H25NO8 and a molecular weight of 455.46 g/mol. Its IUPAC name is (5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate
PubChem CID71171088
Molecular FormulaC24H25NO8
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Name(5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate
SMILESCC(=O)NC1C(OC(=O)c2ccccc2)CC(COC(=O)c2ccccc2)OC1OC(C)=O
InChIInChI=1S/C24H25NO8/c1-15(26)25-21-20(33-23(29)18-11-7-4-8-12-18)13-19(32-24(21)31-16(2)27)14-30-22(28)17-9-5-3-6-10-17/h3-12,19-21,24H,13-14H2,1-2H3,(H,25,26)
InChIKeyMTPNQPYAMCXRCF-UHFFFAOYSA-N
XLogP2.25
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate
CID 67631238
[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate
CID 70401992
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
(5-acetamido-4-acetyloxy-6-methoxyoxan-2-yl)methyl acetate
CID 121353630
[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 165343467
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 14393274
[(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,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[5-acetamido-4-acetyloxy-6-[5-oxo-5-[3-(phenacylamino)propylamino]pentoxy]oxan-2-yl]methyl acetate
CID 126587228

Frequently Asked Questions

What is the IUPAC name of (5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate?
The IUPAC name of (5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate (CID 71171088) is (5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate.
What is the SMILES notation for (5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate?
The canonical SMILES for (5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate is CC(=O)NC1C(OC(=O)c2ccccc2)CC(COC(=O)c2ccccc2)OC1OC(C)=O.
What is the InChIKey of (5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate?
The InChIKey is MTPNQPYAMCXRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO8/c1-15(26)25-21-20(33-23(29)18-11-7-4-8-12-18)13-19(32-24(21)31-16(2)27)14-30-22(28)17-9-5-3-6-10-17/h3-12,19-21,24H,13-14H2,1-2H3,(H,25,26).
What are the key properties of (5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate?
(5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate has a molecular weight of 455.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate is sourced from PubChem (CID 71171088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).