4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one

C26H23NO3S — CID 135059170

IUPAC4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
SMILESCC1C(c2ccccc2)OC23OC(c4ccccc4)C(C(=O)N12)C(c1ccccc1)S3
InChIInChI=1S/C26H23NO3S/c1-17-22(18-11-5-2-6-12-18)29-26-27(17)25(28)21(23(30-26)19-13-7-3-8-14-19)24(31-26)20-15-9-4-10-16-20/h2-17,21-24H,1H3
InChIKeyAIAJKBHJFBYUHT-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.46
Rot. Bonds3

About 4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one

4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (PubChem CID 135059170) has the molecular formula C26H23NO3S and a molecular weight of 429.54 g/mol. Its IUPAC name is 4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.

Molecular Properties

Compound Name4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
PubChem CID135059170
Molecular FormulaC26H23NO3S
Molecular Weight429.54 g/mol
Exact Mass429.14
IUPAC Name4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
SMILESCC1C(c2ccccc2)OC23OC(c4ccccc4)C(C(=O)N12)C(c1ccccc1)S3
InChIInChI=1S/C26H23NO3S/c1-17-22(18-11-5-2-6-12-18)29-26-27(17)25(28)21(23(30-26)19-13-7-3-8-14-19)24(31-26)20-15-9-4-10-16-20/h2-17,21-24H,1H3
InChIKeyAIAJKBHJFBYUHT-UHFFFAOYSA-N
XLogP5.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one with MolForge

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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
(4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11743929
(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
(1R,3R,4S,7R,8R,11R)-4-methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 12982608
4-Methyl-8-(3-nitrophenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one
CID 135057513
(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
(4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 70072918
(4R,5S)-3-[(2S)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10048857
(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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The IUPAC name of 4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one (CID 135059170) is 4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one.
What is the SMILES notation for 4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The canonical SMILES for 4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is CC1C(c2ccccc2)OC23OC(c4ccccc4)C(C(=O)N12)C(c1ccccc1)S3.
What is the InChIKey of 4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
The InChIKey is AIAJKBHJFBYUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3S/c1-17-22(18-11-5-2-6-12-18)29-26-27(17)25(28)21(23(30-26)19-13-7-3-8-14-19)24(31-26)20-15-9-4-10-16-20/h2-17,21-24H,1H3.
What are the key properties of 4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one?
4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one has a molecular weight of 429.54 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,8,11-triphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is sourced from PubChem (CID 135059170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).