(3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one)

C66H87N3O12S3 — CID 139073524

IUPAC(3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one)
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C4=C(CC(C)(C)CC4=O)OC(C)(C)[C@@H]3C2)cc1.Cc1ccc(S(=O)(=O)N2C[C@H]3C4=C(CC(C)(C)CC4=O)OC(C)(C)[C@H]3C2)cc1.Cc1ccc(S(=O)(=O)N2C[C@H]3C4=C(CC(C)(C)CC4=O)OC(C)(C)[C@H]3C2)cc1
InChIInChI=1S/3C22H29NO4S/c3*1-14-6-8-15(9-7-14)28(25,26)23-12-16-17(13-23)22(4,5)27-19-11-21(2,3)10-18(24)20(16)19/h3*6-9,16-17H,10-13H2,1-5H3/t3*16-,17+/m110/s1
InChIKeyWUFYRHYWGLUYBB-JQXXCIROSA-N
MW1210.63 g/mol
LogP11.05
Rot. Bonds6

About (3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one)

(3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one) (PubChem CID 139073524) has the molecular formula C66H87N3O12S3 and a molecular weight of 1210.63 g/mol. Its IUPAC name is (3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one).

Molecular Properties

Compound Name(3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one)
PubChem CID139073524
Molecular FormulaC66H87N3O12S3
Molecular Weight1210.63 g/mol
Exact Mass1209.55
IUPAC Name(3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one)
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C4=C(CC(C)(C)CC4=O)OC(C)(C)[C@@H]3C2)cc1.Cc1ccc(S(=O)(=O)N2C[C@H]3C4=C(CC(C)(C)CC4=O)OC(C)(C)[C@H]3C2)cc1.Cc1ccc(S(=O)(=O)N2C[C@H]3C4=C(CC(C)(C)CC4=O)OC(C)(C)[C@H]3C2)cc1
InChIInChI=1S/3C22H29NO4S/c3*1-14-6-8-15(9-7-14)28(25,26)23-12-16-17(13-23)22(4,5)27-19-11-21(2,3)10-18(24)20(16)19/h3*6-9,16-17H,10-13H2,1-5H3/t3*16-,17+/m110/s1
InChIKeyWUFYRHYWGLUYBB-JQXXCIROSA-N
XLogP11.05
TPSA191.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.63
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one) with MolForge

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Related Compounds

(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one
CID 139073530
(11S,15S)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;(11R,15R)-8,16,16-trimethyl-13-(4-methylphenyl)sulfonyl-17-oxa-8,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one;hydrate
CID 139073528
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
CID 92539490
5-ethoxy-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 135054158
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
CID 22862094
(1R,5S)-5-methyl-3-(4-methylphenyl)sulfonyl-6-oxa-3,7-diazabicyclo[3.2.1]octane
CID 11492900
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.1.1]heptan-6-one
CID 21310580
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(3S,6R,10R)-3-methyl-8-(4-methylphenyl)sulfonyl-6,10-di(propan-2-yl)-1-oxa-4,8-diaza-5-boranuidaspiro[4.5]decan-2-one
CID 139095732

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one)?
The IUPAC name of (3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one) (CID 139073524) is (3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one).
What is the SMILES notation for (3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one)?
The canonical SMILES for (3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one) is Cc1ccc(S(=O)(=O)N2C[C@@H]3C4=C(CC(C)(C)CC4=O)OC(C)(C)[C@@H]3C2)cc1.Cc1ccc(S(=O)(=O)N2C[C@H]3C4=C(CC(C)(C)CC4=O)OC(C)(C)[C@H]3C2)cc1.Cc1ccc(S(=O)(=O)N2C[C@H]3C4=C(CC(C)(C)CC4=O)OC(C)(C)[C@H]3C2)cc1.
What is the InChIKey of (3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one)?
The InChIKey is WUFYRHYWGLUYBB-JQXXCIROSA-N. The full InChI is InChI=1S/3C22H29NO4S/c3*1-14-6-8-15(9-7-14)28(25,26)23-12-16-17(13-23)22(4,5)27-19-11-21(2,3)10-18(24)20(16)19/h3*6-9,16-17H,10-13H2,1-5H3/t3*16-,17+/m110/s1.
What are the key properties of (3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one)?
(3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one) has a molecular weight of 1210.63 g/mol, XLogP of 11.05, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one;bis((3aR,9bR)-4,4,7,7-tetramethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,6,8,9b-hexahydrochromeno[3,4-c]pyrrol-9-one) is sourced from PubChem (CID 139073524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).