(4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane

C22H27N3O4S — CID 11316346

IUPAC(4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane
SMILESCc1ccc([S@@](=O)C[C@@H]2OC(C)(C)O[C@H]2[C@@H](COCc2ccccc2)N=[N+]=[N-])cc1
InChIInChI=1S/C22H27N3O4S/c1-16-9-11-18(12-10-16)30(26)15-20-21(29-22(2,3)28-20)19(24-25-23)14-27-13-17-7-5-4-6-8-17/h4-12,19-21H,13-15H2,1-3H3/t19-,20+,21+,30+/m1/s1
InChIKeyIGYLYQRZZLVQLY-LIASHVPGSA-N
MW429.54 g/mol
LogP4.52
Rot. Bonds9

About (4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane

(4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane (PubChem CID 11316346) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is (4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane
PubChem CID11316346
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name(4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane
SMILESCc1ccc([S@@](=O)C[C@@H]2OC(C)(C)O[C@H]2[C@@H](COCc2ccccc2)N=[N+]=[N-])cc1
InChIInChI=1S/C22H27N3O4S/c1-16-9-11-18(12-10-16)30(26)15-20-21(29-22(2,3)28-20)19(24-25-23)14-27-13-17-7-5-4-6-8-17/h4-12,19-21H,13-15H2,1-3H3/t19-,20+,21+,30+/m1/s1
InChIKeyIGYLYQRZZLVQLY-LIASHVPGSA-N
XLogP4.52
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4aR,6S,7R,8R,8aR)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 137527047
(2R,3R,4R,5R,6R)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
CID 137527092
(2R,3R,4R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
CID 137531133
(2R,3R,4R,6R)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
CID 137531145
(4aR,6S,8R,8aR)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 137531148
5-Azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
CID 139575386
(2R,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
CID 142537584
(4aR,6S,7R,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166506801
(2R,4R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
CID 167266537
(4aR,6S,8R)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 168793342
(2S,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
CID 168793354
(4R,5S,6R)-5-azido-2,2-dimethyl-4-[(4-methylphenyl)sulfinylmethyl]-6-phenyl-1,3-dioxane
CID 12132741

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane (CID 11316346) is (4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane is Cc1ccc([S@@](=O)C[C@@H]2OC(C)(C)O[C@H]2[C@@H](COCc2ccccc2)N=[N+]=[N-])cc1.
What is the InChIKey of (4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane?
The InChIKey is IGYLYQRZZLVQLY-LIASHVPGSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16-9-11-18(12-10-16)30(26)15-20-21(29-22(2,3)28-20)19(24-25-23)14-27-13-17-7-5-4-6-8-17/h4-12,19-21H,13-15H2,1-3H3/t19-,20+,21+,30+/m1/s1.
What are the key properties of (4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane?
(4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane has a molecular weight of 429.54 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(1R)-1-azido-2-phenylmethoxyethyl]-2,2-dimethyl-5-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,3-dioxolane is sourced from PubChem (CID 11316346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).