[8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid

C23H26F3NO6S — CID 168800389

IUPAC[8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
SMILESCC(=O)CCCCCN1c2cc3oc(=O)cc(C(F)(F)F)c3cc2C(CS(=O)(=O)O)=CC1(C)C
InChIInChI=1S/C23H26F3NO6S/c1-14(28)7-5-4-6-8-27-19-11-20-17(18(23(24,25)26)10-21(29)33-20)9-16(19)15(12-22(27,2)3)13-34(30,31)32/h9-12H,4-8,13H2,1-3H3,(H,30,31,32)
InChIKeyWKROFMLCQWMBAO-UHFFFAOYSA-N
MW501.52 g/mol
LogP4.83
Rot. Bonds8

About [8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid

[8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid (PubChem CID 168800389) has the molecular formula C23H26F3NO6S and a molecular weight of 501.52 g/mol. Its IUPAC name is [8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid.

Molecular Properties

Compound Name[8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
PubChem CID168800389
Molecular FormulaC23H26F3NO6S
Molecular Weight501.52 g/mol
Exact Mass501.14
IUPAC Name[8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
SMILESCC(=O)CCCCCN1c2cc3oc(=O)cc(C(F)(F)F)c3cc2C(CS(=O)(=O)O)=CC1(C)C
InChIInChI=1S/C23H26F3NO6S/c1-14(28)7-5-4-6-8-27-19-11-20-17(18(23(24,25)26)10-21(29)33-20)9-16(19)15(12-22(27,2)3)13-34(30,31)32/h9-12H,4-8,13H2,1-3H3,(H,30,31,32)
InChIKeyWKROFMLCQWMBAO-UHFFFAOYSA-N
XLogP4.83
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid
CID 160845239
4,8,8-trimethyl-9-propyl-6-(sulfanylmethyl)pyrano[3,2-g]quinolin-2-one
CID 88892238
CID 58350945
CID 58350945
(1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid
CID 58049203
[6'-methoxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide
CID 159438069
[5'-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6,7,7,17,19,19,20-heptamethyl-3'-oxo-2'-[2-oxo-4-(trifluoromethyl)chromen-7-yl]spiro[2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene-13,1'-isoindole]-9-yl]methanesulfonic acid;sulfur trioxide
CID 161285193
2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid
CID 22055317
sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride
CID 173039296
2,3,4,5-tetrachloro-6-[8-[(E)-4,4-dimethyl-1-sulfopent-2-en-2-yl]-1-ethyl-9-ethylimino-2,2-dimethyl-4-(sulfomethyl)chromeno[3,2-g]quinolin-6-yl]benzoic acid
CID 118074290
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
CID 89057127
[2-hydroxy-1-methyl-6-oxo-4-(trifluoromethyl)-3-pyridinyl]methanesulfonic acid
CID 139891634
6,7-bis(2-hydroxyethoxy)-4-(trifluoromethyl)chromen-2-one
CID 101038427

Frequently Asked Questions

What is the IUPAC name of [8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid?
The IUPAC name of [8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid (CID 168800389) is [8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid.
What is the SMILES notation for [8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid?
The canonical SMILES for [8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid is CC(=O)CCCCCN1c2cc3oc(=O)cc(C(F)(F)F)c3cc2C(CS(=O)(=O)O)=CC1(C)C.
What is the InChIKey of [8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid?
The InChIKey is WKROFMLCQWMBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO6S/c1-14(28)7-5-4-6-8-27-19-11-20-17(18(23(24,25)26)10-21(29)33-20)9-16(19)15(12-22(27,2)3)13-34(30,31)32/h9-12H,4-8,13H2,1-3H3,(H,30,31,32).
What are the key properties of [8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid?
[8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid has a molecular weight of 501.52 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid is sourced from PubChem (CID 168800389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).