[(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate

C34H43NO4S — CID 122394109

IUPAC[(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate
SMILESCCCCCCC1=C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)CC2=C(OC(C)=O)C2(CCCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C34H43NO4S/c1-4-5-6-8-15-28-22-29-23-35(40(37,38)30-18-16-25(2)17-19-30)24-31(29)33(39-26(3)36)34(20-11-12-21-34)32(28)27-13-9-7-10-14-27/h7,9-10,13-14,16-19,22,29,32H,4-6,8,11-12,15,20-21,23-24H2,1-3H3/t29-,32-/m1/s1
InChIKeyRUOHPTVZNCXSHV-QLWXXVCSSA-N
MW561.79 g/mol
LogP7.69
Rot. Bonds9

About [(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate

[(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate (PubChem CID 122394109) has the molecular formula C34H43NO4S and a molecular weight of 561.79 g/mol. Its IUPAC name is [(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate.

Molecular Properties

Compound Name[(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate
PubChem CID122394109
Molecular FormulaC34H43NO4S
Molecular Weight561.79 g/mol
Exact Mass561.29
IUPAC Name[(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate
SMILESCCCCCCC1=C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)CC2=C(OC(C)=O)C2(CCCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C34H43NO4S/c1-4-5-6-8-15-28-22-29-23-35(40(37,38)30-18-16-25(2)17-19-30)24-31(29)33(39-26(3)36)34(20-11-12-21-34)32(28)27-13-9-7-10-14-27/h7,9-10,13-14,16-19,22,29,32H,4-6,8,11-12,15,20-21,23-24H2,1-3H3/t29-,32-/m1/s1
InChIKeyRUOHPTVZNCXSHV-QLWXXVCSSA-N
XLogP7.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.79
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(6S,8aS)-5,5,7-trimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrol-4-yl] acetate
CID 122394104
(3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione
CID 11155839
[(1R,5R)-8-benzyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.1.01,5]dec-8-en-9-yl] acetate
CID 177467500
(1S)-2-(4-methylphenyl)sulfonyl-1-phenyl-2-azaspiro[3.6]decan-3-one
CID 101161455
methyl (5R,7aS)-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,5,7a-tetrahydroisoindole-5-carboxylate
CID 11133337
(3S,4R,6S)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylic acid
CID 155558157
1-(4-methylphenyl)sulfonyl-4-phenyl-2-propyl-4,5-dihydroimidazole
CID 101391819
(3Z)-3-benzylidene-4-ethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 135001201
[(4R,5R)-3-hexyl-2-oxo-4-phenyl-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 10982898
(3aS,6S)-4,4-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,6-tetrahydropyrano[3,4-c]pyrrole
CID 135054485
9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine
CID 122234258
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992

Frequently Asked Questions

What is the IUPAC name of [(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate?
The IUPAC name of [(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate (CID 122394109) is [(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate.
What is the SMILES notation for [(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate?
The canonical SMILES for [(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate is CCCCCCC1=C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)CC2=C(OC(C)=O)C2(CCCC2)[C@@H]1c1ccccc1.
What is the InChIKey of [(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate?
The InChIKey is RUOHPTVZNCXSHV-QLWXXVCSSA-N. The full InChI is InChI=1S/C34H43NO4S/c1-4-5-6-8-15-28-22-29-23-35(40(37,38)30-18-16-25(2)17-19-30)24-31(29)33(39-26(3)36)34(20-11-12-21-34)32(28)27-13-9-7-10-14-27/h7,9-10,13-14,16-19,22,29,32H,4-6,8,11-12,15,20-21,23-24H2,1-3H3/t29-,32-/m1/s1.
What are the key properties of [(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate?
[(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate has a molecular weight of 561.79 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8aS)-7-hexyl-2-(4-methylphenyl)sulfonyl-6-phenylspiro[1,3,6,8a-tetrahydrocyclohepta[c]pyrrole-5,1'-cyclopentane]-4-yl] acetate is sourced from PubChem (CID 122394109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).