(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

C27H25NO3S — CID 12982610

IUPAC(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
SMILESCc1ccc([C@@H]2O[C@@]34O[C@H](c5ccccc5)[C@H](C)N3C(=O)[C@@H]2[C@H](c2ccccc2)S4)cc1
InChIInChI=1S/C27H25NO3S/c1-17-13-15-20(16-14-17)24-22-25(21-11-7-4-8-12-21)32-27(31-24)28(26(22)29)18(2)23(30-27)19-9-5-3-6-10-19/h3-16,18,22-25H,1-2H3/t18-,22-,23-,24-,25-,27-/m0/s1
InChIKeyDQVOESSVLNZFTO-RWXUZHKTSA-N
MW443.57 g/mol
LogP5.77
Rot. Bonds3

About (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

(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 (PubChem CID 12982610) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID12982610
Molecular FormulaC27H25NO3S
Molecular Weight443.57 g/mol
Exact Mass443.16
IUPAC Name(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
SMILESCc1ccc([C@@H]2O[C@@]34O[C@H](c5ccccc5)[C@H](C)N3C(=O)[C@@H]2[C@H](c2ccccc2)S4)cc1
InChIInChI=1S/C27H25NO3S/c1-17-13-15-20(16-14-17)24-22-25(21-11-7-4-8-12-21)32-27(31-24)28(26(22)29)18(2)23(30-27)19-9-5-3-6-10-19/h3-16,18,22-25H,1-2H3/t18-,22-,23-,24-,25-,27-/m0/s1
InChIKeyDQVOESSVLNZFTO-RWXUZHKTSA-N
XLogP5.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 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,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,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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@@H]2O[C@@]34O[C@H](c5ccccc5)[C@H](C)N3C(=O)[C@@H]2[C@H](c2ccccc2)S4)cc1.
What is the InChIKey of (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?
The InChIKey is DQVOESSVLNZFTO-RWXUZHKTSA-N. The full InChI is InChI=1S/C27H25NO3S/c1-17-13-15-20(16-14-17)24-22-25(21-11-7-4-8-12-21)32-27(31-24)28(26(22)29)18(2)23(30-27)19-9-5-3-6-10-19/h3-16,18,22-25H,1-2H3/t18-,22-,23-,24-,25-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.57 g/mol, XLogP of 5.77, 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)-4-methyl-8-(4-methylphenyl)-3,11-diphenyl-2,9-dioxa-10-thia-5-azatricyclo[5.2.2.01,5]undecan-6-one is sourced from PubChem (CID 12982610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).