(1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one

C26H22ClNO3S — CID 11454047

IUPAC(1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
SMILESC[C@H]1[C@@H](c2ccccc2)O[C@]23O[C@@H](c4ccc(Cl)cc4)[C@H](C(=O)N12)[C@H](c1ccccc1)S3
InChIInChI=1S/C26H22ClNO3S/c1-16-22(17-8-4-2-5-9-17)30-26-28(16)25(29)21(24(32-26)19-10-6-3-7-11-19)23(31-26)18-12-14-20(27)15-13-18/h2-16,21-24H,1H3/t16-,21-,22-,23-,24-,26-/m0/s1
InChIKeyCZEOWQOUWQLAHA-VESCSPDJSA-N
MW463.99 g/mol
LogP6.12
Rot. Bonds3

About (1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one

(1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (PubChem CID 11454047) has the molecular formula C26H22ClNO3S and a molecular weight of 463.99 g/mol. Its IUPAC name is (1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.

Molecular Properties

Compound Name(1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
PubChem CID11454047
Molecular FormulaC26H22ClNO3S
Molecular Weight463.99 g/mol
Exact Mass463.10
IUPAC Name(1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
SMILESC[C@H]1[C@@H](c2ccccc2)O[C@]23O[C@@H](c4ccc(Cl)cc4)[C@H](C(=O)N12)[C@H](c1ccccc1)S3
InChIInChI=1S/C26H22ClNO3S/c1-16-22(17-8-4-2-5-9-17)30-26-28(16)25(29)21(24(32-26)19-10-6-3-7-11-19)23(31-26)18-12-14-20(27)15-13-18/h2-16,21-24H,1H3/t16-,21-,22-,23-,24-,26-/m0/s1
InChIKeyCZEOWQOUWQLAHA-VESCSPDJSA-N
XLogP6.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one with MolForge

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Related Compounds

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CID 101262228
(1R,3aR,6aR)-1-(4-chlorophenyl)-5-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6580255
(1S,3aS,6aR)-1-(4-chlorophenyl)-5-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 11431035
(2R,3S)-5,6,8,9-tetrachloro-3-(4-chlorophenyl)-2-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
CID 100966287
(1S,3aS,6aS)-5-[(4-chlorophenyl)methyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98170872
(1R,3aS,6aS)-5-benzyl-1-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27778667
3-[(4-chlorophenyl)methyl]-5,6-diphenyl-1,3-thiazinane-2,4-dione
CID 19838634
(3S,4R)-4-(4-chlorophenyl)-1,3-diphenylazetidin-2-one
CID 71385795
(3S,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-5-propan-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7118641
(1S,3aR,6aR)-5-(3,5-dichlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7123076
(1R,3aS,6aS)-1-(4-chlorophenyl)-5-(3,5-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7123077
(2R,5S,6S)-2-[(S)-(3,5-dichlorophenyl)-hydroxymethyl]-4,5-dimethyl-6-phenylmorpholin-3-one
CID 102308334

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The IUPAC name of (1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (CID 11454047) is (1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.
What is the SMILES notation for (1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The canonical SMILES for (1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is C[C@H]1[C@@H](c2ccccc2)O[C@]23O[C@@H](c4ccc(Cl)cc4)[C@H](C(=O)N12)[C@H](c1ccccc1)S3.
What is the InChIKey of (1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The InChIKey is CZEOWQOUWQLAHA-VESCSPDJSA-N. The full InChI is InChI=1S/C26H22ClNO3S/c1-16-22(17-8-4-2-5-9-17)30-26-28(16)25(29)21(24(32-26)19-10-6-3-7-11-19)23(31-26)18-12-14-20(27)15-13-18/h2-16,21-24H,1H3/t16-,21-,22-,23-,24-,26-/m0/s1.
What are the key properties of (1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
(1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one has a molecular weight of 463.99 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7R,8R,11R)-8-(4-chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is sourced from PubChem (CID 11454047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).