[(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

C25H29N3O7 — CID 135235571

IUPAC[(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@@](COCc2ccccc2)(C(C)N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C25H29N3O7/c1-17(27-28-26)25(16-31-14-20-10-6-4-7-11-20)23(32-15-21-12-8-5-9-13-21)22(33-18(2)29)24(35-25)34-19(3)30/h4-13,17,22-24H,14-16H2,1-3H3/t17?,22-,23+,24?,25+/m1/s1
InChIKeyIRWODCYJTJMXGR-UCHWFNDTSA-N
MW483.52 g/mol
LogP4.08
Rot. Bonds11

About [(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

[(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (PubChem CID 135235571) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is [(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
PubChem CID135235571
Molecular FormulaC25H29N3O7
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name[(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@@](COCc2ccccc2)(C(C)N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C25H29N3O7/c1-17(27-28-26)25(16-31-14-20-10-6-4-7-11-20)23(32-15-21-12-8-5-9-13-21)22(33-18(2)29)24(35-25)34-19(3)30/h4-13,17,22-24H,14-16H2,1-3H3/t17?,22-,23+,24?,25+/m1/s1
InChIKeyIRWODCYJTJMXGR-UCHWFNDTSA-N
XLogP4.08
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
[(2R,3R,4S,5R)-2-acetyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2,2,2-trifluoroethyl)oxolan-3-yl] acetate
CID 169068206
[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
CID 123841413
CID 123841413
[(2S,3S,5S)-2-acetyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58635815
[5-acetyloxy-6a-(phenylmethoxymethyl)-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan-4-yl] acetate
CID 139879922
[(7R,8R)-6-acetyloxy-2-benzyl-8-phenylmethoxy-5-oxa-2-azaspiro[3.4]octan-7-yl] acetate
CID 102183819
[(3R,4S,5R)-2-acetyloxy-5-[2-(4-methylphenyl)sulfonyloxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 102572683
[(2S,3R,4S,5S)-2-acetyloxy-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 132519314
[(2R,3R,4S,5R)-2-acetyloxy-5-(methylsulfonylmethyl)-5-(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 87900993
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843
[(3R,4S,5R)-2-acetyloxy-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-5-[(E)-prop-1-enyl]oxolan-3-yl] acetate
CID 169212991

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (CID 135235571) is [(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is CC(=O)OC1O[C@@](COCc2ccccc2)(C(C)N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The InChIKey is IRWODCYJTJMXGR-UCHWFNDTSA-N. The full InChI is InChI=1S/C25H29N3O7/c1-17(27-28-26)25(16-31-14-20-10-6-4-7-11-20)23(32-15-21-12-8-5-9-13-21)22(33-18(2)29)24(35-25)34-19(3)30/h4-13,17,22-24H,14-16H2,1-3H3/t17?,22-,23+,24?,25+/m1/s1.
What are the key properties of [(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
[(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 483.52 g/mol, XLogP of 4.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-2-acetyloxy-5-(1-azidoethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 135235571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).