6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid

C32H32F7NO7S — CID 122678607

IUPAC6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)C23CCCN(C(=O)C4CC5(CC(C(=O)O)C5)C4)C2COc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C32H32F7NO7S/c1-2-46-21-5-7-22(8-6-21)48(44,45)29-10-3-11-40(26(41)18-13-28(14-18)15-19(16-28)27(42)43)25(29)17-47-24-12-20(4-9-23(24)29)30(33,31(34,35)36)32(37,38)39/h4-9,12,18-19,25H,2-3,10-11,13-17H2,1H3,(H,42,43)
InChIKeyZOEHIFAUSJBKOJ-UHFFFAOYSA-N
MW707.66 g/mol
LogP6.32
Rot. Bonds7

About 6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid

6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 122678607) has the molecular formula C32H32F7NO7S and a molecular weight of 707.66 g/mol. Its IUPAC name is 6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID122678607
Molecular FormulaC32H32F7NO7S
Molecular Weight707.66 g/mol
Exact Mass707.18
IUPAC Name6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid
SMILESCCOc1ccc(S(=O)(=O)C23CCCN(C(=O)C4CC5(CC(C(=O)O)C5)C4)C2COc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C32H32F7NO7S/c1-2-46-21-5-7-22(8-6-21)48(44,45)29-10-3-11-40(26(41)18-13-28(14-18)15-19(16-28)27(42)43)25(29)17-47-24-12-20(4-9-23(24)29)30(33,31(34,35)36)32(37,38)39/h4-9,12,18-19,25H,2-3,10-11,13-17H2,1H3,(H,42,43)
InChIKeyZOEHIFAUSJBKOJ-UHFFFAOYSA-N
XLogP6.32
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.66
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid with MolForge

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Related Compounds

4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid
CID 122678808
6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid
CID 122678519
4-[1-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexyl]butanoic acid
CID 139387090
4-[10b-(benzenesulfonyl)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,4a,5,6-hexahydrobenzo[f]quinoline-4-carbonyl]cyclohexane-1-carboxylic acid
CID 122678875
2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrol-3-yl]acetamide
CID 122678781
4-[7-bromo-9b-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122678539
[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclobutylmethanone
CID 122680727
[9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-ethylcyclohexyl)methanone
CID 145184214
4-[9b-[4-(furan-3-yl)phenyl]sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 149347825
4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 162597495
[(2R,6R)-2-(4-fluorophenyl)sulfonyl-12-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-5-yl]-(4-hydroxycyclohexyl)methanone
CID 147328212
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxycyclohexyl)methanone
CID 122678619

Frequently Asked Questions

What is the IUPAC name of 6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid (CID 122678607) is 6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid is CCOc1ccc(S(=O)(=O)C23CCCN(C(=O)C4CC5(CC(C(=O)O)C5)C4)C2COc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1.
What is the InChIKey of 6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is ZOEHIFAUSJBKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F7NO7S/c1-2-46-21-5-7-22(8-6-21)48(44,45)29-10-3-11-40(26(41)18-13-28(14-18)15-19(16-28)27(42)43)25(29)17-47-24-12-20(4-9-23(24)29)30(33,31(34,35)36)32(37,38)39/h4-9,12,18-19,25H,2-3,10-11,13-17H2,1H3,(H,42,43).
What are the key properties of 6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 707.66 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10b-(4-ethoxyphenyl)sulfonyl-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine-4-carbonyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 122678607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).