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

C34H29NO9 — CID 71164685

IUPAC[(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
SMILESN[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C34H29NO9/c35-30-29(44-34(39)25-19-11-4-12-20-25)28(43-33(38)24-17-9-3-10-18-24)27(42-32(37)23-15-7-2-8-16-23)26(41-30)21-40-31(36)22-13-5-1-6-14-22/h1-20,26-30H,21,35H2/t26?,27-,28-,29?,30+/m0/s1
InChIKeyYYMRIRHNWASDCW-QJIGHACUSA-N
MW595.60 g/mol
LogP4.20
Rot. Bonds9

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

[(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 71164685) has the molecular formula C34H29NO9 and a molecular weight of 595.60 g/mol. Its IUPAC name is [(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
PubChem CID71164685
Molecular FormulaC34H29NO9
Molecular Weight595.60 g/mol
Exact Mass595.18
IUPAC Name[(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
SMILESN[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C34H29NO9/c35-30-29(44-34(39)25-19-11-4-12-20-25)28(43-33(38)24-17-9-3-10-18-24)27(42-32(37)23-15-7-2-8-16-23)26(41-30)21-40-31(36)22-13-5-1-6-14-22/h1-20,26-30H,21,35H2/t26?,27-,28-,29?,30+/m0/s1
InChIKeyYYMRIRHNWASDCW-QJIGHACUSA-N
XLogP4.20
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.60
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 59760908
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-iodooxan-2-yl]methyl benzoate
CID 10818537
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 11006833
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 71164685) is [(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is N[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The InChIKey is YYMRIRHNWASDCW-QJIGHACUSA-N. The full InChI is InChI=1S/C34H29NO9/c35-30-29(44-34(39)25-19-11-4-12-20-25)28(43-33(38)24-17-9-3-10-18-24)27(42-32(37)23-15-7-2-8-16-23)26(41-30)21-40-31(36)22-13-5-1-6-14-22/h1-20,26-30H,21,35H2/t26?,27-,28-,29?,30+/m0/s1.
What are the key properties of [(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
[(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 595.60 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 71164685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).