(4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol

C23H29N3O5S2 — CID 118332919

IUPAC(4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
SMILESC[C@@H]1C(OCc2ccccc2)C(O)OC(COCSSCN=[N+]=[N-])[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H29N3O5S2/c1-17-21(29-12-18-8-4-2-5-9-18)20(14-28-16-33-32-15-25-26-24)31-23(27)22(17)30-13-19-10-6-3-7-11-19/h2-11,17,20-23,27H,12-16H2,1H3/t17-,20?,21+,22?,23?/m0/s1
InChIKeyYKIGJVLCDMVEIK-OBJJYFTJSA-N
MW491.64 g/mol
LogP5.13
Rot. Bonds13

About (4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol

(4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol (PubChem CID 118332919) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is (4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol.

Molecular Properties

Compound Name(4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
PubChem CID118332919
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC Name(4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
SMILESC[C@@H]1C(OCc2ccccc2)C(O)OC(COCSSCN=[N+]=[N-])[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H29N3O5S2/c1-17-21(29-12-18-8-4-2-5-9-18)20(14-28-16-33-32-15-25-26-24)31-23(27)22(17)30-13-19-10-6-3-7-11-19/h2-11,17,20-23,27H,12-16H2,1H3/t17-,20?,21+,22?,23?/m0/s1
InChIKeyYKIGJVLCDMVEIK-OBJJYFTJSA-N
XLogP5.13
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R)-6-[2-[4-(2-azidoethyl)phenyl]ethoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 118332921
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(3R,4S,6R)-6-[(3R,4S,6R)-6-[(2S,3S,6R)-6-(2-azidoethoxy)-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 130289568
4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2,3-diol
CID 14139647
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
N-[(2S,3S,4R)-1-[(2S,4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-(2-cyclohexylethoxy)-3,4-dihydroxypentan-2-yl]hexacosa-3,5,7,9,11,13,15,17,19,21,23,25-dodecaynamide
CID 118332935
(2S,3R,4S,5R,6R)-4-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 70185855
2-(azidomethyl)-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 3702907
(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-ol
CID 11283242

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol?
The IUPAC name of (4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol (CID 118332919) is (4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol.
What is the SMILES notation for (4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol?
The canonical SMILES for (4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol is C[C@@H]1C(OCc2ccccc2)C(O)OC(COCSSCN=[N+]=[N-])[C@@H]1OCc1ccccc1.
What is the InChIKey of (4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol?
The InChIKey is YKIGJVLCDMVEIK-OBJJYFTJSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-17-21(29-12-18-8-4-2-5-9-18)20(14-28-16-33-32-15-25-26-24)31-23(27)22(17)30-13-19-10-6-3-7-11-19/h2-11,17,20-23,27H,12-16H2,1H3/t17-,20?,21+,22?,23?/m0/s1.
What are the key properties of (4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol?
(4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol has a molecular weight of 491.64 g/mol, XLogP of 5.13, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-6-[(azidomethyldisulfanyl)methoxymethyl]-4-methyl-3,5-bis(phenylmethoxy)oxan-2-ol is sourced from PubChem (CID 118332919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).