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

C29H31N3O5S — CID 134866098

IUPACS-[(2R,5R)-2-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] ethanethioate
SMILESCC(=O)SC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@H]1N=[N+]=[N-]
InChIInChI=1S/C29H31N3O5S/c1-21(33)38-28-27(36-19-24-15-9-4-10-16-24)26(35-18-23-13-7-3-8-14-23)25(37-29(28)31-32-30)20-34-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25?,26-,27?,28?,29-/m1/s1
InChIKeyKHIMWGCGBVWVAO-WHZUIWKWSA-N
MW533.65 g/mol
LogP6.06
Rot. Bonds12

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

S-[(2R,5R)-2-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] ethanethioate (PubChem CID 134866098) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is S-[(2R,5R)-2-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(2R,5R)-2-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] ethanethioate
PubChem CID134866098
Molecular FormulaC29H31N3O5S
Molecular Weight533.65 g/mol
Exact Mass533.20
IUPAC NameS-[(2R,5R)-2-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] ethanethioate
SMILESCC(=O)SC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@H]1N=[N+]=[N-]
InChIInChI=1S/C29H31N3O5S/c1-21(33)38-28-27(36-19-24-15-9-4-10-16-24)26(35-18-23-13-7-3-8-14-23)25(37-29(28)31-32-30)20-34-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25?,26-,27?,28?,29-/m1/s1
InChIKeyKHIMWGCGBVWVAO-WHZUIWKWSA-N
XLogP6.06
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 56.06
H-Bond Donors ≤ 50
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(2R,5R)-2-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] ethanethioate?
The IUPAC name of S-[(2R,5R)-2-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] ethanethioate (CID 134866098) is S-[(2R,5R)-2-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] ethanethioate.
What is the SMILES notation for S-[(2R,5R)-2-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] ethanethioate?
The canonical SMILES for S-[(2R,5R)-2-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] ethanethioate is CC(=O)SC1C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)O[C@H]1N=[N+]=[N-].
What is the InChIKey of S-[(2R,5R)-2-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] ethanethioate?
The InChIKey is KHIMWGCGBVWVAO-WHZUIWKWSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-21(33)38-28-27(36-19-24-15-9-4-10-16-24)26(35-18-23-13-7-3-8-14-23)25(37-29(28)31-32-30)20-34-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25?,26-,27?,28?,29-/m1/s1.
What are the key properties of S-[(2R,5R)-2-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] ethanethioate?
S-[(2R,5R)-2-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] ethanethioate has a molecular weight of 533.65 g/mol, XLogP of 6.06, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R,5R)-2-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] ethanethioate is sourced from PubChem (CID 134866098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).