[(3aS,4R,6S,7S,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] imidazole-1-sulfonate

C30H50N2O15S — CID 25257162

About [(3aS,4R,6S,7S,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] imidazole-1-sulfonate

[(3aS,4R,6S,7S,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] imidazole-1-sulfonate (PubChem CID 25257162) has the molecular formula C30H50N2O15S and a molecular weight of 710.80 g/mol. Its IUPAC name is [(3aS,4R,6S,7S,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] imidazole-1-sulfonate.

Molecular Properties

• Compound Name: [(3aS,4R,6S,7S,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] imidazole-1-sulfonate
• PubChem CID: 25257162
• Molecular Formula: C30H50N2O15S
• Molecular Weight: 710.80 g/mol
• Exact Mass: 710.29
• IUPAC Name: [(3aS,4R,6S,7S,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] imidazole-1-sulfonate
• SMILES: COC(OC)[C@@H]1OC(C)(C)O[C@H]1[C@H](O[C@@H]1O[C@H](COC(C)(C)OC)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OS(=O)(=O)n1ccnc1)[C@H]1COC(C)(C)O1
• InChI: InChI=1S/C30H50N2O15S/c1-27(2,37-11)38-14-17-20-22(45-29(5,6)43-20)24(47-48(33,34)32-13-12-31-16-32)26(40-17)41-19(18-15-39-28(3,4)42-18)21-23(25(35-9)36-10)46-30(7,8)44-21/h12-13,16-26H,14-15H2,1-11H3/t17-,18-,19-,20+,21+,22+,23-,24+,26+/m1/s1
• InChIKey: TUJUIARBLSYZFA-OTQKRUKXSA-N
• XLogP: 1.68
• TPSA: 171.95 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.80
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6S,7S,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] imidazole-1-sulfonate?

The IUPAC name of [(3aS,4R,6S,7S,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] imidazole-1-sulfonate (CID 25257162) is [(3aS,4R,6S,7S,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] imidazole-1-sulfonate.

What is the SMILES notation for [(3aS,4R,6S,7S,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] imidazole-1-sulfonate?

The canonical SMILES for [(3aS,4R,6S,7S,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] imidazole-1-sulfonate is COC(OC)[C@@H]1OC(C)(C)O[C@H]1[C@H](O[C@@H]1O[C@H](COC(C)(C)OC)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OS(=O)(=O)n1ccnc1)[C@H]1COC(C)(C)O1.

What is the InChIKey of [(3aS,4R,6S,7S,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] imidazole-1-sulfonate?

The InChIKey is TUJUIARBLSYZFA-OTQKRUKXSA-N. The full InChI is InChI=1S/C30H50N2O15S/c1-27(2,37-11)38-14-17-20-22(45-29(5,6)43-20)24(47-48(33,34)32-13-12-31-16-32)26(40-17)41-19(18-15-39-28(3,4)42-18)21-23(25(35-9)36-10)46-30(7,8)44-21/h12-13,16-26H,14-15H2,1-11H3/t17-,18-,19-,20+,21+,22+,23-,24+,26+/m1/s1.

What are the key properties of [(3aS,4R,6S,7S,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] imidazole-1-sulfonate?

[(3aS,4R,6S,7S,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] imidazole-1-sulfonate has a molecular weight of 710.80 g/mol, XLogP of 1.68, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6S,7S,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] imidazole-1-sulfonate is sourced from PubChem (CID 25257162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).