[(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate

C29H29N3O8 — CID 175255081

IUPAC[(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
SMILES[N-]=[N+]=NCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H29N3O8/c30-32-31-16-17-37-29-26(40-28(35)22-14-8-3-9-15-22)25(39-27(34)21-12-6-2-7-13-21)24(33)23(38-29)19-36-18-20-10-4-1-5-11-20/h1-15,23-26,29,33H,16-19H2/t23-,24-,25+,26-,29-/m1/s1
InChIKeyMOKMOCROWAYICT-MWRXUHODSA-N
MW547.56 g/mol
LogP4.07
Rot. Bonds12

About [(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate

[(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate (PubChem CID 175255081) has the molecular formula C29H29N3O8 and a molecular weight of 547.56 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
PubChem CID175255081
Molecular FormulaC29H29N3O8
Molecular Weight547.56 g/mol
Exact Mass547.20
IUPAC Name[(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
SMILES[N-]=[N+]=NCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C29H29N3O8/c30-32-31-16-17-37-29-26(40-28(35)22-14-8-3-9-15-22)25(39-27(34)21-12-6-2-7-13-21)24(33)23(38-29)19-36-18-20-10-4-1-5-11-20/h1-15,23-26,29,33H,16-19H2/t23-,24-,25+,26-,29-/m1/s1
InChIKeyMOKMOCROWAYICT-MWRXUHODSA-N
XLogP4.07
TPSA149.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101468827
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
[5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate
CID 123417894
[(1R,2S,3R,4S,5S,6S)-5-[(2R,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,3,4-tribenzoyloxy-6-hydroxycyclohexyl] benzoate
CID 10942124
[(3S,4S,6S)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-benzoyloxy-3,4-dihydroxyoxan-2-yl]methyl phosphate
CID 153317731
[6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 160614216
[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 71712501
[(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
(3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 130289568
[(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl] acetate
CID 11798000
[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 161354385
[(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101103261

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate (CID 175255081) is [(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate is [N-]=[N+]=NCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?
The InChIKey is MOKMOCROWAYICT-MWRXUHODSA-N. The full InChI is InChI=1S/C29H29N3O8/c30-32-31-16-17-37-29-26(40-28(35)22-14-8-3-9-15-22)25(39-27(34)21-12-6-2-7-13-21)24(33)23(38-29)19-36-18-20-10-4-1-5-11-20/h1-15,23-26,29,33H,16-19H2/t23-,24-,25+,26-,29-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate?
[(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate has a molecular weight of 547.56 g/mol, XLogP of 4.07, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 175255081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).