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

C17H29NO6S2 — CID 140637755

IUPAC5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCS(=O)(=O)N1CC2CCC(S(=O)(=O)C3CCC4OCCOC4C3)CC2C1
InChIInChI=1S/C17H29NO6S2/c1-25(19,20)18-10-12-2-3-14(8-13(12)11-18)26(21,22)15-4-5-16-17(9-15)24-7-6-23-16/h12-17H,2-11H2,1H3
InChIKeyOKMZYLQRGGEEHI-UHFFFAOYSA-N
MW407.55 g/mol
LogP0.80
Rot. Bonds3

About 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-methylsulfonyl-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-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 140637755) has the molecular formula C17H29NO6S2 and a molecular weight of 407.55 g/mol. Its IUPAC name is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-methylsulfonyl-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-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID140637755
Molecular FormulaC17H29NO6S2
Molecular Weight407.55 g/mol
Exact Mass407.14
IUPAC Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCS(=O)(=O)N1CC2CCC(S(=O)(=O)C3CCC4OCCOC4C3)CC2C1
InChIInChI=1S/C17H29NO6S2/c1-25(19,20)18-10-12-2-3-14(8-13(12)11-18)26(21,22)15-4-5-16-17(9-15)24-7-6-23-16/h12-17H,2-11H2,1H3
InChIKeyOKMZYLQRGGEEHI-UHFFFAOYSA-N
XLogP0.80
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 50.80
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-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 140637755) is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is 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-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is OKMZYLQRGGEEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO6S2/c1-25(19,20)18-10-12-2-3-14(8-13(12)11-18)26(21,22)15-4-5-16-17(9-15)24-7-6-23-16/h12-17H,2-11H2,1H3.
What are the key properties of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-methylsulfonyl-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-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 407.55 g/mol, XLogP of 0.80, 3 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-methylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 140637755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).