[(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone

C23H27NO4S — CID 54582250

IUPAC[(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
SMILESCS(=O)(=O)c1ccc([C@@]2(O)CCN(C(=O)c3ccccc3)[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C23H27NO4S/c1-29(27,28)19-13-11-18(12-14-19)23(26)15-16-24(21-10-6-5-9-20(21)23)22(25)17-7-3-2-4-8-17/h2-4,7-8,11-14,20-21,26H,5-6,9-10,15-16H2,1H3/t20-,21-,23-/m0/s1
InChIKeyKTYDLESFGFDXDT-FUDKSRODSA-N
MW413.54 g/mol
LogP3.38
Rot. Bonds3

About [(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone

[(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone (PubChem CID 54582250) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is [(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
PubChem CID54582250
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name[(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
SMILESCS(=O)(=O)c1ccc([C@@]2(O)CCN(C(=O)c3ccccc3)[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C23H27NO4S/c1-29(27,28)19-13-11-18(12-14-19)23(26)15-16-24(21-10-6-5-9-20(21)23)22(25)17-7-3-2-4-8-17/h2-4,7-8,11-14,20-21,26H,5-6,9-10,15-16H2,1H3/t20-,21-,23-/m0/s1
InChIKeyKTYDLESFGFDXDT-FUDKSRODSA-N
XLogP3.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone?
The IUPAC name of [(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone (CID 54582250) is [(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone.
What is the SMILES notation for [(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone?
The canonical SMILES for [(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone is CS(=O)(=O)c1ccc([C@@]2(O)CCN(C(=O)c3ccccc3)[C@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of [(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone?
The InChIKey is KTYDLESFGFDXDT-FUDKSRODSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-29(27,28)19-13-11-18(12-14-19)23(26)15-16-24(21-10-6-5-9-20(21)23)22(25)17-7-3-2-4-8-17/h2-4,7-8,11-14,20-21,26H,5-6,9-10,15-16H2,1H3/t20-,21-,23-/m0/s1.
What are the key properties of [(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone?
[(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone has a molecular weight of 413.54 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone is sourced from PubChem (CID 54582250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).