ethyl (3S)-3-[(2R,3S,4R,5R,6R)-6-azido-2-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-hydroxypropanoate

C32H37N3O8 — CID 134883374

IUPACethyl (3S)-3-[(2R,3S,4R,5R,6R)-6-azido-2-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-hydroxypropanoate
SMILESCCOC(=O)C[C@H](O)[C@@]1(OC)O[C@@H](N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H37N3O8/c1-3-39-27(37)19-26(36)32(38-2)30(42-22-25-17-11-6-12-18-25)28(40-20-23-13-7-4-8-14-23)29(31(43-32)34-35-33)41-21-24-15-9-5-10-16-24/h4-18,26,28-31,36H,3,19-22H2,1-2H3/t26-,28+,29+,30-,31+,32+/m0/s1
InChIKeyNZPBRLCYLYOVBT-UCWYKAILSA-N
MW591.66 g/mol
LogP5.07
Rot. Bonds15

About ethyl (3S)-3-[(2R,3S,4R,5R,6R)-6-azido-2-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-hydroxypropanoate

ethyl (3S)-3-[(2R,3S,4R,5R,6R)-6-azido-2-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-hydroxypropanoate (PubChem CID 134883374) has the molecular formula C32H37N3O8 and a molecular weight of 591.66 g/mol. Its IUPAC name is ethyl (3S)-3-[(2R,3S,4R,5R,6R)-6-azido-2-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2R,3S,4R,5R,6R)-6-azido-2-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-hydroxypropanoate
PubChem CID134883374
Molecular FormulaC32H37N3O8
Molecular Weight591.66 g/mol
Exact Mass591.26
IUPAC Nameethyl (3S)-3-[(2R,3S,4R,5R,6R)-6-azido-2-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-hydroxypropanoate
SMILESCCOC(=O)C[C@H](O)[C@@]1(OC)O[C@@H](N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H37N3O8/c1-3-39-27(37)19-26(36)32(38-2)30(42-22-25-17-11-6-12-18-25)28(40-20-23-13-7-4-8-14-23)29(31(43-32)34-35-33)41-21-24-15-9-5-10-16-24/h4-18,26,28-31,36H,3,19-22H2,1-2H3/t26-,28+,29+,30-,31+,32+/m0/s1
InChIKeyNZPBRLCYLYOVBT-UCWYKAILSA-N
XLogP5.07
TPSA141.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2R,3S,4R,5R,6R)-6-azido-2-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-hydroxypropanoate?
The IUPAC name of ethyl (3S)-3-[(2R,3S,4R,5R,6R)-6-azido-2-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-hydroxypropanoate (CID 134883374) is ethyl (3S)-3-[(2R,3S,4R,5R,6R)-6-azido-2-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-hydroxypropanoate.
What is the SMILES notation for ethyl (3S)-3-[(2R,3S,4R,5R,6R)-6-azido-2-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-hydroxypropanoate?
The canonical SMILES for ethyl (3S)-3-[(2R,3S,4R,5R,6R)-6-azido-2-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-hydroxypropanoate is CCOC(=O)C[C@H](O)[C@@]1(OC)O[C@@H](N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of ethyl (3S)-3-[(2R,3S,4R,5R,6R)-6-azido-2-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-hydroxypropanoate?
The InChIKey is NZPBRLCYLYOVBT-UCWYKAILSA-N. The full InChI is InChI=1S/C32H37N3O8/c1-3-39-27(37)19-26(36)32(38-2)30(42-22-25-17-11-6-12-18-25)28(40-20-23-13-7-4-8-14-23)29(31(43-32)34-35-33)41-21-24-15-9-5-10-16-24/h4-18,26,28-31,36H,3,19-22H2,1-2H3/t26-,28+,29+,30-,31+,32+/m0/s1.
What are the key properties of ethyl (3S)-3-[(2R,3S,4R,5R,6R)-6-azido-2-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-hydroxypropanoate?
ethyl (3S)-3-[(2R,3S,4R,5R,6R)-6-azido-2-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-hydroxypropanoate has a molecular weight of 591.66 g/mol, XLogP of 5.07, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2R,3S,4R,5R,6R)-6-azido-2-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-hydroxypropanoate is sourced from PubChem (CID 134883374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).