[(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate

C27H27N3O6 — CID 11454634

IUPAC[(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate
SMILES[N-]=[N+]=N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H27N3O6/c28-30-29-23-25(34-18-20-12-6-2-7-13-20)24(33-17-19-10-4-1-5-11-19)22(16-31)35-27(23)36-26(32)21-14-8-3-9-15-21/h1-15,22-25,27,31H,16-18H2/t22-,23-,24-,25-,27+/m1/s1
InChIKeyPMKWTCMWNDJFAU-CMSSPHMHSA-N
MW489.53 g/mol
LogP4.41
Rot. Bonds10

About [(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate

[(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate (PubChem CID 11454634) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate
PubChem CID11454634
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name[(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate
SMILES[N-]=[N+]=N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H27N3O6/c28-30-29-23-25(34-18-20-12-6-2-7-13-20)24(33-17-19-10-4-1-5-11-19)22(16-31)35-27(23)36-26(32)21-14-8-3-9-15-21/h1-15,22-25,27,31H,16-18H2/t22-,23-,24-,25-,27+/m1/s1
InChIKeyPMKWTCMWNDJFAU-CMSSPHMHSA-N
XLogP4.41
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.41
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

Methyl 2,3,6-Tri-O-benzoyl-alpha-D-galactopyranoside
CID 10929259
[6-(2-Benzoyloxy-1-hydroxyethyl)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]methyl benzoate
CID 345994
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 10918191
(6-Amino-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl)methyl benzoate;hydrobromide
CID 381921
D-Glucopyranose, 2-azido-2-deoxy-3,4-bis-o-(phenylmethyl)-1,6-diacetate
CID 12775727
5-Azido-3-O-benzoyl-6-O-tert-butyldiphenylsilyl-5-deoxy-1,2-O-isopropylidene talofuranose
CID 197439
[(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate
CID 11540670
[(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
CID 11554409
[(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 134878444
[(2R,3S,4S,5R,6S)-5,6-dibenzoyloxy-3,4-dihydroxy-tetrahydropyran-2-yl]methyl benzoate
CID 500427
[5-Acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 4332274
[(2S,3S,4S,5R,6S)-3-azido-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl benzoate
CID 137638759

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate (CID 11454634) is [(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate is [N-]=[N+]=N[C@H]1[C@H](OC(=O)c2ccccc2)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate?
The InChIKey is PMKWTCMWNDJFAU-CMSSPHMHSA-N. The full InChI is InChI=1S/C27H27N3O6/c28-30-29-23-25(34-18-20-12-6-2-7-13-20)24(33-17-19-10-4-1-5-11-19)22(16-31)35-27(23)36-26(32)21-14-8-3-9-15-21/h1-15,22-25,27,31H,16-18H2/t22-,23-,24-,25-,27+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate?
[(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate has a molecular weight of 489.53 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl] benzoate is sourced from PubChem (CID 11454634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).