[(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate

C29H25N3O5S — CID 132516925

IUPAC[(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
SMILES[N-]=[N+]=N[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@H](COc2ccc3ccccc3c2)O[C@@H]1Sc1ccccc1
InChIInChI=1S/C29H25N3O5S/c30-32-31-25-27(37-28(34)20-10-3-1-4-11-20)26(33)24(36-29(25)38-23-13-5-2-6-14-23)18-35-22-16-15-19-9-7-8-12-21(19)17-22/h1-17,24-27,29,33H,18H2/t24-,25-,26-,27-,29-/m1/s1
InChIKeyDIEZGWOTDWICMM-QPCYKJICSA-N
MW527.60 g/mol
LogP6.00
Rot. Bonds8

About [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate

[(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate (PubChem CID 132516925) has the molecular formula C29H25N3O5S and a molecular weight of 527.60 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
PubChem CID132516925
Molecular FormulaC29H25N3O5S
Molecular Weight527.60 g/mol
Exact Mass527.15
IUPAC Name[(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
SMILES[N-]=[N+]=N[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@H](COc2ccc3ccccc3c2)O[C@@H]1Sc1ccccc1
InChIInChI=1S/C29H25N3O5S/c30-32-31-25-27(37-28(34)20-10-3-1-4-11-20)26(33)24(36-29(25)38-23-13-5-2-6-14-23)18-35-22-16-15-19-9-7-8-12-21(19)17-22/h1-17,24-27,29,33H,18H2/t24-,25-,26-,27-,29-/m1/s1
InChIKeyDIEZGWOTDWICMM-QPCYKJICSA-N
XLogP6.00
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 12010376
[(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate
CID 71763861
[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 132851112
[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
CID 15756159
[(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
CID 173486964
[(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 130197821
(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 173487436
5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 23115739
(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
[(2R,3R,4S,5S,6S)-3-azido-2-(azidomethyl)-5-benzoyloxy-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
CID 11398659
[(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 90050362
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate (CID 132516925) is [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate is [N-]=[N+]=N[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@H](COc2ccc3ccccc3c2)O[C@@H]1Sc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate?
The InChIKey is DIEZGWOTDWICMM-QPCYKJICSA-N. The full InChI is InChI=1S/C29H25N3O5S/c30-32-31-25-27(37-28(34)20-10-3-1-4-11-20)26(33)24(36-29(25)38-23-13-5-2-6-14-23)18-35-22-16-15-19-9-7-8-12-21(19)17-22/h1-17,24-27,29,33H,18H2/t24-,25-,26-,27-,29-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate?
[(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate has a molecular weight of 527.60 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-azido-3-hydroxy-2-(naphthalen-2-yloxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate is sourced from PubChem (CID 132516925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).