(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate

C29H29NO8 — CID 4251848

IUPAC(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
SMILESCC(=O)NC1C(OCc2ccccc2)OC(COC(=O)c2ccccc2)C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C29H29NO8/c1-19(31)30-24-26(38-28(34)22-15-9-4-10-16-22)25(32)23(18-35-27(33)21-13-7-3-8-14-21)37-29(24)36-17-20-11-5-2-6-12-20/h2-16,23-26,29,32H,17-18H2,1H3,(H,30,31)
InChIKeyMYVKGGKJMHXHHZ-UHFFFAOYSA-N
MW519.55 g/mol
LogP2.88
Rot. Bonds9

About (5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate

(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate (PubChem CID 4251848) has the molecular formula C29H29NO8 and a molecular weight of 519.55 g/mol. Its IUPAC name is (5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
PubChem CID4251848
Molecular FormulaC29H29NO8
Molecular Weight519.55 g/mol
Exact Mass519.19
IUPAC Name(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
SMILESCC(=O)NC1C(OCc2ccccc2)OC(COC(=O)c2ccccc2)C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C29H29NO8/c1-19(31)30-24-26(38-28(34)22-15-9-4-10-16-22)25(32)23(18-35-27(33)21-13-7-3-8-14-21)37-29(24)36-17-20-11-5-2-6-12-20/h2-16,23-26,29,32H,17-18H2,1H3,(H,30,31)
InChIKeyMYVKGGKJMHXHHZ-UHFFFAOYSA-N
XLogP2.88
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 101051897
[(2R,3R,4R,5S,6S)-5-acetamido-2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-3-hydroxy-6-phenylmethoxyoxan-4-yl] benzoate
CID 163073072
[(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 132520644
[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 46783493
[(2R,3S,4R,5R,6S)-5-acetamido-4-benzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl] 9H-fluoren-9-ylmethyl phosphate
CID 23280427
methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate
CID 100973873
[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 165343467
[5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate
CID 14775015
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101147265
[(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 90352140
[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
CID 91699496
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609

Frequently Asked Questions

What is the IUPAC name of (5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate?
The IUPAC name of (5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate (CID 4251848) is (5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate.
What is the SMILES notation for (5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate?
The canonical SMILES for (5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate is CC(=O)NC1C(OCc2ccccc2)OC(COC(=O)c2ccccc2)C(O)C1OC(=O)c1ccccc1.
What is the InChIKey of (5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate?
The InChIKey is MYVKGGKJMHXHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO8/c1-19(31)30-24-26(38-28(34)22-15-9-4-10-16-22)25(32)23(18-35-27(33)21-13-7-3-8-14-21)37-29(24)36-17-20-11-5-2-6-12-20/h2-16,23-26,29,32H,17-18H2,1H3,(H,30,31).
What are the key properties of (5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate?
(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate has a molecular weight of 519.55 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate is sourced from PubChem (CID 4251848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).