5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

C20H35NO6S2 — CID 140637757

IUPAC5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCC(C)CS(=O)(=O)N1CC2CCC(S(=O)(=O)C3CCC4OCCOC4C3)CC2C1
InChIInChI=1S/C20H35NO6S2/c1-14(2)13-28(22,23)21-11-15-3-4-17(9-16(15)12-21)29(24,25)18-5-6-19-20(10-18)27-8-7-26-19/h14-20H,3-13H2,1-2H3
InChIKeyUEPYIVXCVMZHNG-UHFFFAOYSA-N
MW449.64 g/mol
LogP1.82
Rot. Bonds5

About 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 140637757) has the molecular formula C20H35NO6S2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID140637757
Molecular FormulaC20H35NO6S2
Molecular Weight449.64 g/mol
Exact Mass449.19
IUPAC Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCC(C)CS(=O)(=O)N1CC2CCC(S(=O)(=O)C3CCC4OCCOC4C3)CC2C1
InChIInChI=1S/C20H35NO6S2/c1-14(2)13-28(22,23)21-11-15-3-4-17(9-16(15)12-21)29(24,25)18-5-6-19-20(10-18)27-8-7-26-19/h14-20H,3-13H2,1-2H3
InChIKeyUEPYIVXCVMZHNG-UHFFFAOYSA-N
XLogP1.82
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 140637757) is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is CC(C)CS(=O)(=O)N1CC2CCC(S(=O)(=O)C3CCC4OCCOC4C3)CC2C1.
What is the InChIKey of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is UEPYIVXCVMZHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO6S2/c1-14(2)13-28(22,23)21-11-15-3-4-17(9-16(15)12-21)29(24,25)18-5-6-19-20(10-18)27-8-7-26-19/h14-20H,3-13H2,1-2H3.
What are the key properties of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 449.64 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-(2-methylpropylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 140637757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).