[(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate

C30H34O12S3 — CID 99694819

About [(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate

[(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate (PubChem CID 99694819) has the molecular formula C30H34O12S3 and a molecular weight of 682.79 g/mol. Its IUPAC name is [(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 99694819
• Molecular Formula: C30H34O12S3
• Molecular Weight: 682.79 g/mol
• Exact Mass: 682.12
• IUPAC Name: [(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C30H34O12S3/c1-19-6-12-22(13-7-19)43(31,32)37-18-25-26(41-44(33,34)23-14-8-20(2)9-15-23)27(28-29(38-25)40-30(4,5)39-28)42-45(35,36)24-16-10-21(3)11-17-24/h6-17,25-29H,18H2,1-5H3/t25-,26-,27+,28-,29-/m1/s1
• InChIKey: SIBXQXGEXAHLGP-XYPQWYOHSA-N
• XLogP: 3.74
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.79
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate (CID 99694819) is [(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of [(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is SIBXQXGEXAHLGP-XYPQWYOHSA-N. The full InChI is InChI=1S/C30H34O12S3/c1-19-6-12-22(13-7-19)43(31,32)37-18-25-26(41-44(33,34)23-14-8-20(2)9-15-23)27(28-29(38-25)40-30(4,5)39-28)42-45(35,36)24-16-10-21(3)11-17-24/h6-17,25-29H,18H2,1-5H3/t25-,26-,27+,28-,29-/m1/s1.

What are the key properties of [(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate?

[(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 682.79 g/mol, XLogP of 3.74, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5R,6R,7R,7aR)-2,2-dimethyl-6,7-bis-(4-methylphenyl)sulfonyloxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 99694819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).