(1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one

C24H26ClNO3S — CID 24759407

IUPAC(1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
SMILESCC(C)[C@H]1N2C(=O)[C@H]3[C@H](c4ccc(Cl)cc4)O[C@]2(OC1(C)C)S[C@H]3c1ccccc1
InChIInChI=1S/C24H26ClNO3S/c1-14(2)21-23(3,4)29-24-26(21)22(27)18(20(30-24)16-8-6-5-7-9-16)19(28-24)15-10-12-17(25)13-11-15/h5-14,18-21H,1-4H3/t18-,19-,20-,21+,24+/m0/s1
InChIKeyGYNSAFITUONQSX-GUJLLPCUSA-N
MW444.00 g/mol
LogP5.79
Rot. Bonds3

About (1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one

(1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (PubChem CID 24759407) has the molecular formula C24H26ClNO3S and a molecular weight of 444.00 g/mol. Its IUPAC name is (1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.

Molecular Properties

Compound Name(1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
PubChem CID24759407
Molecular FormulaC24H26ClNO3S
Molecular Weight444.00 g/mol
Exact Mass443.13
IUPAC Name(1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
SMILESCC(C)[C@H]1N2C(=O)[C@H]3[C@H](c4ccc(Cl)cc4)O[C@]2(OC1(C)C)S[C@H]3c1ccccc1
InChIInChI=1S/C24H26ClNO3S/c1-14(2)21-23(3,4)29-24-26(21)22(27)18(20(30-24)16-8-6-5-7-9-16)19(28-24)15-10-12-17(25)13-11-15/h5-14,18-21H,1-4H3/t18-,19-,20-,21+,24+/m0/s1
InChIKeyGYNSAFITUONQSX-GUJLLPCUSA-N
XLogP5.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.00
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

8-(4-Chlorophenyl)-4-methyl-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 72967656
4-Methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 135057780
4-Methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 135059170
(1R,4S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-4-propan-2-yl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 12075695
8-(4-Chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 135059304
(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
(1R,3R,4S,7R,8R,11R)-4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 12982609
(1R,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-9-oxa-2,10-dithia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 12075694
(1R,3R,4S,7R,8R,11R)-4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 12982610
(1R,4S,7S,8S,11R)-3,3-dimethyl-8-(4-methylphenyl)-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 24759406
[(1R,2R,3R)-1-(4-chlorophenyl)-2-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]-3-methylsulfanyl-3-phenylpropyl] acetate
CID 24992300
(4S)-3-[(2S,3S)-2-[(R)-(4-chlorophenyl)-methoxymethyl]-3-phenyl-3-sulfanylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 24992630

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The IUPAC name of (1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (CID 24759407) is (1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.
What is the SMILES notation for (1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The canonical SMILES for (1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is CC(C)[C@H]1N2C(=O)[C@H]3[C@H](c4ccc(Cl)cc4)O[C@]2(OC1(C)C)S[C@H]3c1ccccc1.
What is the InChIKey of (1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The InChIKey is GYNSAFITUONQSX-GUJLLPCUSA-N. The full InChI is InChI=1S/C24H26ClNO3S/c1-14(2)21-23(3,4)29-24-26(21)22(27)18(20(30-24)16-8-6-5-7-9-16)19(28-24)15-10-12-17(25)13-11-15/h5-14,18-21H,1-4H3/t18-,19-,20-,21+,24+/m0/s1.
What are the key properties of (1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
(1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one has a molecular weight of 444.00 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7R,8R,11R)-8-(4-chlorophenyl)-3,3-dimethyl-11-phenyl-4-propan-2-yl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is sourced from PubChem (CID 24759407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).