[(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate

C44H45N3O13 — CID 134575086

IUPAC[(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate
SMILESC[C@H]1[C@H](C)[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](OCCN=[N+]=[N-])[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C44H45N3O13/c1-27-28(2)35(57-39(49)29-15-7-3-8-16-29)43(55-33(27)25-48)54-26-34-36(58-40(50)30-17-9-4-10-18-30)37(59-41(51)31-19-11-5-12-20-31)38(44(56-34)53-24-23-46-47-45)60-42(52)32-21-13-6-14-22-32/h3-22,27-28,33-38,43-44,48H,23-26H2,1-2H3/t27-,28-,33+,34+,35+,36+,37-,38+,43+,44+/m0/s1
InChIKeyJTFQTFZZFUWBEG-SVFHJOGRSA-N
MW823.85 g/mol
LogP5.95
Rot. Bonds16

About [(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate

[(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate (PubChem CID 134575086) has the molecular formula C44H45N3O13 and a molecular weight of 823.85 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate
PubChem CID134575086
Molecular FormulaC44H45N3O13
Molecular Weight823.85 g/mol
Exact Mass823.30
IUPAC Name[(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate
SMILESC[C@H]1[C@H](C)[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](OCCN=[N+]=[N-])[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C44H45N3O13/c1-27-28(2)35(57-39(49)29-15-7-3-8-16-29)43(55-33(27)25-48)54-26-34-36(58-40(50)30-17-9-4-10-18-30)37(59-41(51)31-19-11-5-12-20-31)38(44(56-34)53-24-23-46-47-45)60-42(52)32-21-13-6-14-22-32/h3-22,27-28,33-38,43-44,48H,23-26H2,1-2H3/t27-,28-,33+,34+,35+,36+,37-,38+,43+,44+/m0/s1
InChIKeyJTFQTFZZFUWBEG-SVFHJOGRSA-N
XLogP5.95
TPSA211.11 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.85
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 71712501
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 126708366
[(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 175255081
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 101090470
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate
CID 90023115
[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
CID 4317109
[6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate
CID 67949169
[(3S,5R,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 90245346
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(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
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(Z)-hex-3-enoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 11692701

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate (CID 134575086) is [(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate is C[C@H]1[C@H](C)[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](OCCN=[N+]=[N-])[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate?
The InChIKey is JTFQTFZZFUWBEG-SVFHJOGRSA-N. The full InChI is InChI=1S/C44H45N3O13/c1-27-28(2)35(57-39(49)29-15-7-3-8-16-29)43(55-33(27)25-48)54-26-34-36(58-40(50)30-17-9-4-10-18-30)37(59-41(51)31-19-11-5-12-20-31)38(44(56-34)53-24-23-46-47-45)60-42(52)32-21-13-6-14-22-32/h3-22,27-28,33-38,43-44,48H,23-26H2,1-2H3/t27-,28-,33+,34+,35+,36+,37-,38+,43+,44+/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate?
[(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate has a molecular weight of 823.85 g/mol, XLogP of 5.95, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-2-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-dimethyloxan-3-yl] benzoate is sourced from PubChem (CID 134575086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).