[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate

C24H29N3O8S — CID 23258730

About [(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate

[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 23258730) has the molecular formula C24H29N3O8S and a molecular weight of 519.58 g/mol. Its IUPAC name is [(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate
• PubChem CID: 23258730
• Molecular Formula: C24H29N3O8S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.17
• IUPAC Name: [(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
• InChI: InChI=1S/C24H29N3O8S/c1-15-9-11-17(12-10-15)36(29,30)32-14-18(26-27-25)19(28)20-21(31-13-16-7-5-4-6-8-16)22-23(33-20)35-24(2,3)34-22/h4-12,18-23,28H,13-14H2,1-3H3/t18-,19+,20-,21+,22-,23-/m1/s1
• InChIKey: MNFAKYBMAWNSPL-PYYGYTMVSA-N
• XLogP: 3.20
• TPSA: 149.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate?

The IUPAC name of [(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate (CID 23258730) is [(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate?

The canonical SMILES for [(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1.

What is the InChIKey of [(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate?

The InChIKey is MNFAKYBMAWNSPL-PYYGYTMVSA-N. The full InChI is InChI=1S/C24H29N3O8S/c1-15-9-11-17(12-10-15)36(29,30)32-14-18(26-27-25)19(28)20-21(31-13-16-7-5-4-6-8-16)22-23(33-20)35-24(2,3)34-22/h4-12,18-23,28H,13-14H2,1-3H3/t18-,19+,20-,21+,22-,23-/m1/s1.

What are the key properties of [(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate?

[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 519.58 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23258730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).