[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate

C32H52N2O8S — CID 16657417

About [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate

[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate (PubChem CID 16657417) has the molecular formula C32H52N2O8S and a molecular weight of 624.84 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate.

Molecular Properties

• Compound Name: [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate
• PubChem CID: 16657417
• Molecular Formula: C32H52N2O8S
• Molecular Weight: 624.84 g/mol
• Exact Mass: 624.34
• IUPAC Name: [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate
• SMILES: CCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCC3)[C@@H](OC(=O)NS(=O)(=O)c3ccccc3)[C@@H]1OC(C)(C)O2
• InChI: InChI=1S/C32H52N2O8S/c1-4-5-6-7-8-9-10-11-12-18-23-38-25-32-29(41-31(2,3)42-32)28(27(40-32)24-34-21-16-17-22-34)39-30(35)33-43(36,37)26-19-14-13-15-20-26/h13-15,19-20,27-29H,4-12,16-18,21-25H2,1-3H3,(H,33,35)/t27-,28+,29-,32-/m0/s1
• InChIKey: GQZUEFAEEGPERJ-ZRDZJBIISA-N
• XLogP: 5.75
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.84
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate?

The IUPAC name of [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate (CID 16657417) is [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate.

What is the SMILES notation for [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate?

The canonical SMILES for [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate is CCCCCCCCCCCCOC[C@@]12O[C@@H](CN3CCCC3)[C@@H](OC(=O)NS(=O)(=O)c3ccccc3)[C@@H]1OC(C)(C)O2.

What is the InChIKey of [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate?

The InChIKey is GQZUEFAEEGPERJ-ZRDZJBIISA-N. The full InChI is InChI=1S/C32H52N2O8S/c1-4-5-6-7-8-9-10-11-12-18-23-38-25-32-29(41-31(2,3)42-32)28(27(40-32)24-34-21-16-17-22-34)39-30(35)33-43(36,37)26-19-14-13-15-20-26/h13-15,19-20,27-29H,4-12,16-18,21-25H2,1-3H3,(H,33,35)/t27-,28+,29-,32-/m0/s1.

What are the key properties of [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate?

[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate has a molecular weight of 624.84 g/mol, XLogP of 5.75, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate is sourced from PubChem (CID 16657417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).