(3R,4R,5S)-3-(azidomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one

C27H27N3O5 — CID 71818034

IUPAC(3R,4R,5S)-3-(azidomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
SMILES[N-]=[N+]=NC[C@]1(OCc2ccccc2)C(=O)O[C@@H](COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H27N3O5/c28-30-29-20-27(34-18-23-14-8-3-9-15-23)25(33-17-22-12-6-2-7-13-22)24(35-26(27)31)19-32-16-21-10-4-1-5-11-21/h1-15,24-25H,16-20H2/t24-,25+,27+/m0/s1
InChIKeyUZCPBDXRPZHEJK-ZWEKWIFMSA-N
MW473.53 g/mol
LogP4.98
Rot. Bonds12

About (3R,4R,5S)-3-(azidomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one

(3R,4R,5S)-3-(azidomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one (PubChem CID 71818034) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (3R,4R,5S)-3-(azidomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-(azidomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
PubChem CID71818034
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(3R,4R,5S)-3-(azidomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
SMILES[N-]=[N+]=NC[C@]1(OCc2ccccc2)C(=O)O[C@@H](COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H27N3O5/c28-30-29-20-27(34-18-23-14-8-3-9-15-23)25(33-17-22-12-6-2-7-13-22)24(35-26(27)31)19-32-16-21-10-4-1-5-11-21/h1-15,24-25H,16-20H2/t24-,25+,27+/m0/s1
InChIKeyUZCPBDXRPZHEJK-ZWEKWIFMSA-N
XLogP4.98
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 11813096
(2R,3R,4S,5S,6R,8R)-8-(azidomethyl)-6-ethenyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane
CID 101198132
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(2R,3R,4S,5S,8R)-8-(azidomethyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane
CID 101198122
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 77175213
3,3-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 160984171
(2S,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 118108846
(4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 163445838
(2R,3S,4R,5R)-2,3-dimethyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 58759413
(2R,3R,4S,5S,6S)-5-azido-2-[(2R,3R,4S,5S,6S)-5-azido-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101189718
4-azido-2-methyl-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 3720438

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-(azidomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one?
The IUPAC name of (3R,4R,5S)-3-(azidomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one (CID 71818034) is (3R,4R,5S)-3-(azidomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-3-(azidomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one?
The canonical SMILES for (3R,4R,5S)-3-(azidomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one is [N-]=[N+]=NC[C@]1(OCc2ccccc2)C(=O)O[C@@H](COCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R,5S)-3-(azidomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one?
The InChIKey is UZCPBDXRPZHEJK-ZWEKWIFMSA-N. The full InChI is InChI=1S/C27H27N3O5/c28-30-29-20-27(34-18-23-14-8-3-9-15-23)25(33-17-22-12-6-2-7-13-22)24(35-26(27)31)19-32-16-21-10-4-1-5-11-21/h1-15,24-25H,16-20H2/t24-,25+,27+/m0/s1.
What are the key properties of (3R,4R,5S)-3-(azidomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one?
(3R,4R,5S)-3-(azidomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one has a molecular weight of 473.53 g/mol, XLogP of 4.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-(azidomethyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one is sourced from PubChem (CID 71818034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).