(2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole

C24H41NO6S2 — CID 140637756

IUPAC(2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESC[C@H]1CC2CC(S(=O)(=O)C3CCC4OCCOC4C3)CCC2N1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C24H41NO6S2/c1-17-13-19-14-20(33(28,29)21-8-10-23-24(15-21)31-12-11-30-23)7-9-22(19)25(17)32(26,27)16-18-5-3-2-4-6-18/h17-24H,2-16H2,1H3/t17-,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyWXWKDLPZFMQZIG-KQKUZOOKSA-N
MW503.73 g/mol
LogP3.28
Rot. Bonds5

About (2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole

(2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 140637756) has the molecular formula C24H41NO6S2 and a molecular weight of 503.73 g/mol. Its IUPAC name is (2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name(2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID140637756
Molecular FormulaC24H41NO6S2
Molecular Weight503.73 g/mol
Exact Mass503.24
IUPAC Name(2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESC[C@H]1CC2CC(S(=O)(=O)C3CCC4OCCOC4C3)CCC2N1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C24H41NO6S2/c1-17-13-19-14-20(33(28,29)21-8-10-23-24(15-21)31-12-11-30-23)7-9-22(19)25(17)32(26,27)16-18-5-3-2-4-6-18/h17-24H,2-16H2,1H3/t17-,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyWXWKDLPZFMQZIG-KQKUZOOKSA-N
XLogP3.28
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.73
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of (2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 140637756) is (2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for (2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for (2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole is C[C@H]1CC2CC(S(=O)(=O)C3CCC4OCCOC4C3)CCC2N1S(=O)(=O)CC1CCCCC1.
What is the InChIKey of (2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is WXWKDLPZFMQZIG-KQKUZOOKSA-N. The full InChI is InChI=1S/C24H41NO6S2/c1-17-13-19-14-20(33(28,29)21-8-10-23-24(15-21)31-12-11-30-23)7-9-22(19)25(17)32(26,27)16-18-5-3-2-4-6-18/h17-24H,2-16H2,1H3/t17-,19?,20?,21?,22?,23?,24?/m0/s1.
What are the key properties of (2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
(2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 503.73 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-(cyclohexylmethylsulfonyl)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 140637756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).