[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate

C25H28N2O8 — CID 165343467

IUPAC[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](NC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1NC(C)=O
InChIInChI=1S/C25H28N2O8/c1-15(28)26-20-19(14-33-23(30)17-10-6-4-7-11-17)34-25(32-3)21(27-16(2)29)22(20)35-24(31)18-12-8-5-9-13-18/h4-13,19-22,25H,14H2,1-3H3,(H,26,28)(H,27,29)/t19-,20+,21+,22-,25+/m1/s1
InChIKeyQFRTTWWSVJKJQQ-HNTODFAGSA-N
MW484.51 g/mol
LogP1.45
Rot. Bonds8

About [(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate

[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate (PubChem CID 165343467) has the molecular formula C25H28N2O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
PubChem CID165343467
Molecular FormulaC25H28N2O8
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Name[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](NC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1NC(C)=O
InChIInChI=1S/C25H28N2O8/c1-15(28)26-20-19(14-33-23(30)17-10-6-4-7-11-17)34-25(32-3)21(27-16(2)29)22(20)35-24(31)18-12-8-5-9-13-18/h4-13,19-22,25H,14H2,1-3H3,(H,26,28)(H,27,29)/t19-,20+,21+,22-,25+/m1/s1
InChIKeyQFRTTWWSVJKJQQ-HNTODFAGSA-N
XLogP1.45
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(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
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 14393274
(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
CID 4251848
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[5-acetamido-3,4-dibenzoyloxy-6-(5-methoxy-5-oxopentoxy)oxan-2-yl]methyl benzoate
CID 90058917
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
[(2R,3R,4R,5R,6R)-3,5-dibenzoyloxy-4-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 102185208
[(2R,3R,4R,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995736
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate (CID 165343467) is [(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate is CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](NC(C)=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1NC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate?
The InChIKey is QFRTTWWSVJKJQQ-HNTODFAGSA-N. The full InChI is InChI=1S/C25H28N2O8/c1-15(28)26-20-19(14-33-23(30)17-10-6-4-7-11-17)34-25(32-3)21(27-16(2)29)22(20)35-24(31)18-12-8-5-9-13-18/h4-13,19-22,25H,14H2,1-3H3,(H,26,28)(H,27,29)/t19-,20+,21+,22-,25+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate?
[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate has a molecular weight of 484.51 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 165343467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).