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

C18H31NO6S2 — CID 140637765

IUPAC5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-ethylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCCS(=O)(=O)N1CC2CCC(S(=O)(=O)C3CCC4OCCOC4C3)CC2C1
InChIInChI=1S/C18H31NO6S2/c1-2-26(20,21)19-11-13-3-4-15(9-14(13)12-19)27(22,23)16-5-6-17-18(10-16)25-8-7-24-17/h13-18H,2-12H2,1H3
InChIKeyNYNDJHCDJPELQK-UHFFFAOYSA-N
MW421.58 g/mol
LogP1.19
Rot. Bonds4

About 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-ethylsulfonyl-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-ethylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 140637765) has the molecular formula C18H31NO6S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-ethylsulfonyl-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-ethylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID140637765
Molecular FormulaC18H31NO6S2
Molecular Weight421.58 g/mol
Exact Mass421.16
IUPAC Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-ethylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCCS(=O)(=O)N1CC2CCC(S(=O)(=O)C3CCC4OCCOC4C3)CC2C1
InChIInChI=1S/C18H31NO6S2/c1-2-26(20,21)19-11-13-3-4-15(9-14(13)12-19)27(22,23)16-5-6-17-18(10-16)25-8-7-24-17/h13-18H,2-12H2,1H3
InChIKeyNYNDJHCDJPELQK-UHFFFAOYSA-N
XLogP1.19
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 51.19
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-ethylsulfonyl-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-ethylsulfonyl-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-ethylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 140637765) is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-ethylsulfonyl-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-ethylsulfonyl-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-ethylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is CCS(=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-ethylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is NYNDJHCDJPELQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO6S2/c1-2-26(20,21)19-11-13-3-4-15(9-14(13)12-19)27(22,23)16-5-6-17-18(10-16)25-8-7-24-17/h13-18H,2-12H2,1H3.
What are the key properties of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-2-ethylsulfonyl-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-ethylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 421.58 g/mol, XLogP of 1.19, 4 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-ethylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 140637765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).