[(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate

C36H29NO10 — CID 118450101

IUPAC[(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate
SMILESO=C(OC1C(OC(=O)c2ccccc2)[C@@H](O)C(CNc2ccc3ccc(=O)oc3c2)O[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H29NO10/c38-29-19-17-22-16-18-26(20-27(22)43-29)37-21-28-30(39)31(45-33(40)23-10-4-1-5-11-23)32(46-34(41)24-12-6-2-7-13-24)36(44-28)47-35(42)25-14-8-3-9-15-25/h1-20,28,30-32,36-37,39H,21H2/t28?,30-,31?,32?,36-/m0/s1
InChIKeyDCYDJXIMGSTNTB-BURHGLNISA-N
MW635.63 g/mol
LogP4.60
Rot. Bonds9

About [(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate

[(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate (PubChem CID 118450101) has the molecular formula C36H29NO10 and a molecular weight of 635.63 g/mol. Its IUPAC name is [(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate
PubChem CID118450101
Molecular FormulaC36H29NO10
Molecular Weight635.63 g/mol
Exact Mass635.18
IUPAC Name[(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate
SMILESO=C(OC1C(OC(=O)c2ccccc2)[C@@H](O)C(CNc2ccc3ccc(=O)oc3c2)O[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C36H29NO10/c38-29-19-17-22-16-18-26(20-27(22)43-29)37-21-28-30(39)31(45-33(40)23-10-4-1-5-11-23)32(46-34(41)24-12-6-2-7-13-24)36(44-28)47-35(42)25-14-8-3-9-15-25/h1-20,28,30-32,36-37,39H,21H2/t28?,30-,31?,32?,36-/m0/s1
InChIKeyDCYDJXIMGSTNTB-BURHGLNISA-N
XLogP4.60
TPSA150.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.63
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R,6S)-4-benzoyloxy-2-(hydroxymethyl)-6-methoxy-5-[(2-oxochromen-7-yl)amino]oxan-3-yl] benzoate
CID 126563840
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248
[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
CID 102284736
[(2S,3R,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162897
[(2S,3R,4S,5R,6S)-2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl] benzoate
CID 95162898
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
(2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl) benzoate
CID 3660163
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate?
The IUPAC name of [(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate (CID 118450101) is [(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate.
What is the SMILES notation for [(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate?
The canonical SMILES for [(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate is O=C(OC1C(OC(=O)c2ccccc2)[C@@H](O)C(CNc2ccc3ccc(=O)oc3c2)O[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate?
The InChIKey is DCYDJXIMGSTNTB-BURHGLNISA-N. The full InChI is InChI=1S/C36H29NO10/c38-29-19-17-22-16-18-26(20-27(22)43-29)37-21-28-30(39)31(45-33(40)23-10-4-1-5-11-23)32(46-34(41)24-12-6-2-7-13-24)36(44-28)47-35(42)25-14-8-3-9-15-25/h1-20,28,30-32,36-37,39H,21H2/t28?,30-,31?,32?,36-/m0/s1.
What are the key properties of [(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate?
[(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate has a molecular weight of 635.63 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2,3-dibenzoyloxy-5-hydroxy-6-[[(2-oxochromen-7-yl)amino]methyl]oxan-4-yl] benzoate is sourced from PubChem (CID 118450101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).