[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

C33H39N3O13 — CID 101072321

IUPAC[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](CN=[N+]=[N-])[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C33H39N3O13/c1-19(37)43-28-26(18-41-16-23-11-7-5-8-12-23)48-32(30(29(28)44-20(2)38)42-17-24-13-9-6-10-14-24)49-27-25(15-35-36-34)47-33(46-22(4)40)31(27)45-21(3)39/h5-14,25-33H,15-18H2,1-4H3/t25-,26-,27-,28-,29+,30-,31-,32-,33+/m1/s1
InChIKeyJFCJWPBBEIVVLU-KRJIUAOWSA-N
MW685.68 g/mol
LogP3.29
Rot. Bonds15

About [(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 101072321) has the molecular formula C33H39N3O13 and a molecular weight of 685.68 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID101072321
Molecular FormulaC33H39N3O13
Molecular Weight685.68 g/mol
Exact Mass685.25
IUPAC Name[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@H](CN=[N+]=[N-])[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C33H39N3O13/c1-19(37)43-28-26(18-41-16-23-11-7-5-8-12-23)48-32(30(29(28)44-20(2)38)42-17-24-13-9-6-10-14-24)49-27-25(15-35-36-34)47-33(46-22(4)40)31(27)45-21(3)39/h5-14,25-33H,15-18H2,1-4H3/t25-,26-,27-,28-,29+,30-,31-,32-,33+/m1/s1
InChIKeyJFCJWPBBEIVVLU-KRJIUAOWSA-N
XLogP3.29
TPSA200.11 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.68
LogP ≤ 53.29
H-Bond Donors ≤ 50
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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[3,4-diacetyloxy-6-[2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162995087
[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102178956
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 11094437
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 54129005
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252
[(2S,3R,4S,5R,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10605858
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
CID 11181802

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 101072321) is [(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is CC(=O)O[C@H]1O[C@H](CN=[N+]=[N-])[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is JFCJWPBBEIVVLU-KRJIUAOWSA-N. The full InChI is InChI=1S/C33H39N3O13/c1-19(37)43-28-26(18-41-16-23-11-7-5-8-12-23)48-32(30(29(28)44-20(2)38)42-17-24-13-9-6-10-14-24)49-27-25(15-35-36-34)47-33(46-22(4)40)31(27)45-21(3)39/h5-14,25-33H,15-18H2,1-4H3/t25-,26-,27-,28-,29+,30-,31-,32-,33+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 685.68 g/mol, XLogP of 3.29, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 101072321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).