[5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate

C35H37NO11 — CID 90058917

IUPAC[5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate
SMILESCOC(=O)CCCCOC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1NC(C)=O
InChIInChI=1S/C35H37NO11/c1-23(37)36-29-31(47-34(41)26-18-10-5-11-19-26)30(46-33(40)25-16-8-4-9-17-25)27(22-44-32(39)24-14-6-3-7-15-24)45-35(29)43-21-13-12-20-28(38)42-2/h3-11,14-19,27,29-31,35H,12-13,20-22H2,1-2H3,(H,36,37)
InChIKeyBCTYUSPPSRBLQM-UHFFFAOYSA-N
MW647.68 g/mol
LogP3.88
Rot. Bonds14

About [5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate

[5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate (PubChem CID 90058917) has the molecular formula C35H37NO11 and a molecular weight of 647.68 g/mol. Its IUPAC name is [5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate
PubChem CID90058917
Molecular FormulaC35H37NO11
Molecular Weight647.68 g/mol
Exact Mass647.24
IUPAC Name[5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate
SMILESCOC(=O)CCCCOC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1NC(C)=O
InChIInChI=1S/C35H37NO11/c1-23(37)36-29-31(47-34(41)26-18-10-5-11-19-26)30(46-33(40)25-16-8-4-9-17-25)27(22-44-32(39)24-14-6-3-7-15-24)45-35(29)43-21-13-12-20-28(38)42-2/h3-11,14-19,27,29-31,35H,12-13,20-22H2,1-2H3,(H,36,37)
InChIKeyBCTYUSPPSRBLQM-UHFFFAOYSA-N
XLogP3.88
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.68
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(5-oxohexoxy)oxan-2-yl]methyl benzoate
CID 59253377
[(3R,4R,6R)-5-acetamido-3,4-dibenzoyloxy-6-(6,6,7-trimethyl-5-oxooctoxy)oxan-2-yl]methyl benzoate
CID 59306067
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dibenzoyloxy-6-[5-oxo-5-(6-oxohexylamino)pentoxy]oxan-2-yl]methyl benzoate
CID 172767237
[6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 162805911
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate
CID 22813379
[(3S,4S,6R)-5-benzoyloxy-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyloxan-2-yl]methyl benzoate
CID 174135255
[(2R,3R,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(9-methoxy-9-oxononoxy)oxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate
CID 11286214
[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 165343467
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 14393274
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxy-4-oxobutoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 101372159
methyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 101470519
[(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 21039570

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate (CID 90058917) is [5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate is COC(=O)CCCCOC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1NC(C)=O.
What is the InChIKey of [5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate?
The InChIKey is BCTYUSPPSRBLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO11/c1-23(37)36-29-31(47-34(41)26-18-10-5-11-19-26)30(46-33(40)25-16-8-4-9-17-25)27(22-44-32(39)24-14-6-3-7-15-24)45-35(29)43-21-13-12-20-28(38)42-2/h3-11,14-19,27,29-31,35H,12-13,20-22H2,1-2H3,(H,36,37).
What are the key properties of [5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate?
[5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate has a molecular weight of 647.68 g/mol, XLogP of 3.88, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 90058917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).