(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

C25H29NO3S — CID 24759406

IUPAC(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
SMILESCc1ccc([C@H]2O[C@@]34OC(C)(C)[C@H](C(C)C)N3C(=O)[C@H]2[C@H](c2ccccc2)S4)cc1
InChIInChI=1S/C25H29NO3S/c1-15(2)22-24(4,5)29-25-26(22)23(27)19(21(30-25)18-9-7-6-8-10-18)20(28-25)17-13-11-16(3)12-14-17/h6-15,19-22H,1-5H3/t19-,20-,21+,22+,25-/m1/s1
InChIKeyOTISJFTVFBPUJA-SHNSKLSNSA-N
MW423.58 g/mol
LogP5.44
Rot. Bonds3

About (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

(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 (PubChem CID 24759406) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24759406
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Name(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
SMILESCc1ccc([C@H]2O[C@@]34OC(C)(C)[C@H](C(C)C)N3C(=O)[C@H]2[C@H](c2ccccc2)S4)cc1
InChIInChI=1S/C25H29NO3S/c1-15(2)22-24(4,5)29-25-26(22)23(27)19(21(30-25)18-9-7-6-8-10-18)20(28-25)17-13-11-16(3)12-14-17/h6-15,19-22H,1-5H3/t19-,20-,21+,22+,25-/m1/s1
InChIKeyOTISJFTVFBPUJA-SHNSKLSNSA-N
XLogP5.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 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,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,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,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
(1S,3R,7R,8R,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 101262227
(1S,3R,7R,8S,11R)-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 101262230
(1S,3R,7R,8R,11R)-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 101262231
(1S,3R,7R,8S,11R)-8-(4-chlorophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 101262234
(1S,7R,8S,11R)-8-(4-chlorophenyl)-11-phenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 101264510

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@H]2O[C@@]34OC(C)(C)[C@H](C(C)C)N3C(=O)[C@H]2[C@H](c2ccccc2)S4)cc1.
What is the InChIKey of (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?
The InChIKey is OTISJFTVFBPUJA-SHNSKLSNSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-15(2)22-24(4,5)29-25-26(22)23(27)19(21(30-25)18-9-7-6-8-10-18)20(28-25)17-13-11-16(3)12-14-17/h6-15,19-22H,1-5H3/t19-,20-,21+,22+,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.58 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24759406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).