[(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate

C41H33NO10 — CID 21039570

IUPAC[(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate
SMILESO=C(N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C41H33NO10/c43-36(27-16-6-1-7-17-27)42-33-35(51-39(46)30-22-12-4-13-23-30)34(50-38(45)29-20-10-3-11-21-29)32(26-48-37(44)28-18-8-2-9-19-28)49-41(33)52-40(47)31-24-14-5-15-25-31/h1-25,32-35,41H,26H2,(H,42,43)/t32-,33-,34-,35-,41+/m1/s1
InChIKeyIBOZRGUIKQVRQF-QFYNTDBUSA-N
MW699.71 g/mol
LogP5.68
Rot. Bonds11

About [(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate

[(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 21039570) has the molecular formula C41H33NO10 and a molecular weight of 699.71 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate
PubChem CID21039570
Molecular FormulaC41H33NO10
Molecular Weight699.71 g/mol
Exact Mass699.21
IUPAC Name[(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate
SMILESO=C(N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C41H33NO10/c43-36(27-16-6-1-7-17-27)42-33-35(51-39(46)30-22-12-4-13-23-30)34(50-38(45)29-20-10-3-11-21-29)32(26-48-37(44)28-18-8-2-9-19-28)49-41(33)52-40(47)31-24-14-5-15-25-31/h1-25,32-35,41H,26H2,(H,42,43)/t32-,33-,34-,35-,41+/m1/s1
InChIKeyIBOZRGUIKQVRQF-QFYNTDBUSA-N
XLogP5.68
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.71
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S,3R,4R,5S,6R)-2,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-3-yl]carbamoyl]benzoic acid
CID 42642965
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(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
[(2R,3R,4S,5R,6R)-6-benzamido-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 10349761
[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166995
[(2S,3S,4S,5S)-3,5-dibenzoyloxy-4-chlorooxolan-2-yl]methyl benzoate
CID 69166994
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 21039570) is [(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate is O=C(N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate?
The InChIKey is IBOZRGUIKQVRQF-QFYNTDBUSA-N. The full InChI is InChI=1S/C41H33NO10/c43-36(27-16-6-1-7-17-27)42-33-35(51-39(46)30-22-12-4-13-23-30)34(50-38(45)29-20-10-3-11-21-29)32(26-48-37(44)28-18-8-2-9-19-28)49-41(33)52-40(47)31-24-14-5-15-25-31/h1-25,32-35,41H,26H2,(H,42,43)/t32-,33-,34-,35-,41+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate?
[(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 699.71 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-benzamido-3,4,6-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 21039570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).