(1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene

C24H24O2S — CID 45141651

IUPAC(1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene
SMILESCc1ccc([S@](=O)C2=C3CCC[C@H]4OCC(=C[C@H]2c2ccccc2)[C@@H]34)cc1
InChIInChI=1S/C24H24O2S/c1-16-10-12-19(13-11-16)27(25)24-20-8-5-9-22-23(20)18(15-26-22)14-21(24)17-6-3-2-4-7-17/h2-4,6-7,10-14,21-23H,5,8-9,15H2,1H3/t21-,22+,23-,27-/m0/s1
InChIKeyXOAHNOWLIVFPCG-GIRPNKPCSA-N
MW376.52 g/mol
LogP5.28
Rot. Bonds3

About (1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene

(1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene (PubChem CID 45141651) has the molecular formula C24H24O2S and a molecular weight of 376.52 g/mol. Its IUPAC name is (1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene.

Molecular Properties

Compound Name(1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene
PubChem CID45141651
Molecular FormulaC24H24O2S
Molecular Weight376.52 g/mol
Exact Mass376.15
IUPAC Name(1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene
SMILESCc1ccc([S@](=O)C2=C3CCC[C@H]4OCC(=C[C@H]2c2ccccc2)[C@@H]34)cc1
InChIInChI=1S/C24H24O2S/c1-16-10-12-19(13-11-16)27(25)24-20-8-5-9-22-23(20)18(15-26-22)14-21(24)17-6-3-2-4-7-17/h2-4,6-7,10-14,21-23H,5,8-9,15H2,1H3/t21-,22+,23-,27-/m0/s1
InChIKeyXOAHNOWLIVFPCG-GIRPNKPCSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(Benzenesulfonyl)-2,3-diphenyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 44421527
(5R)-5-[(2-fluorophenyl)methyl]-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 59127317
(2S,3R)-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]-4-phenyl-3,6-dihydro-2H-pyran
CID 134927933
(3R)-3-[(R)-(4-methylphenyl)sulfinyl]-4-phenyl-3,6-dihydro-2H-pyran
CID 134930831
(3R,6S)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]-4-phenyl-3,6-dihydro-2H-pyran
CID 134930832
(3R,6R)-6-methyl-3-[(R)-(4-methylphenyl)sulfinyl]-4-phenyl-3,6-dihydro-2H-pyran
CID 134930833
2-cyclohexyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2H-furan
CID 154711566
2-[(E)-1-(4-methylphenyl)sulfonyl-2-phenylethenyl]oxolane
CID 11067435
Xvuxqlpntlmvjy-rpwuzvmvsa-
CID 21762208
5-[4-[2-(2-Adamantyloxy)ethoxy]-3,5-dimethylcyclohexa-1,5-dien-1-yl]dibenzothiophen-5-ium
CID 176632845
(2S,3S)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane
CID 10759615
(2R,3R)-3-butyl-2-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]oxirane
CID 10807117

Frequently Asked Questions

What is the IUPAC name of (1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene?
The IUPAC name of (1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene (CID 45141651) is (1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene.
What is the SMILES notation for (1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene?
The canonical SMILES for (1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene is Cc1ccc([S@](=O)C2=C3CCC[C@H]4OCC(=C[C@H]2c2ccccc2)[C@@H]34)cc1.
What is the InChIKey of (1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene?
The InChIKey is XOAHNOWLIVFPCG-GIRPNKPCSA-N. The full InChI is InChI=1S/C24H24O2S/c1-16-10-12-19(13-11-16)27(25)24-20-8-5-9-22-23(20)18(15-26-22)14-21(24)17-6-3-2-4-7-17/h2-4,6-7,10-14,21-23H,5,8-9,15H2,1H3/t21-,22+,23-,27-/m0/s1.
What are the key properties of (1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene?
(1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene has a molecular weight of 376.52 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,12S)-7-[(S)-(4-methylphenyl)sulfinyl]-6-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene is sourced from PubChem (CID 45141651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).