(1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one

C17H20O2S — CID 102397217

IUPAC(1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one
SMILESCc1ccc(SC2C[C@H]3CCC[C@]34CC(=O)[C@H]2O4)cc1
InChIInChI=1S/C17H20O2S/c1-11-4-6-13(7-5-11)20-15-9-12-3-2-8-17(12)10-14(18)16(15)19-17/h4-7,12,15-16H,2-3,8-10H2,1H3/t12-,15?,16-,17+/m1/s1
InChIKeyDUZUQDMRDQGNRG-FCLXEUQJSA-N
MW288.41 g/mol
LogP3.76
Rot. Bonds2

About (1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one

(1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one (PubChem CID 102397217) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is (1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one.

Molecular Properties

Compound Name(1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one
PubChem CID102397217
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name(1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one
SMILESCc1ccc(SC2C[C@H]3CCC[C@]34CC(=O)[C@H]2O4)cc1
InChIInChI=1S/C17H20O2S/c1-11-4-6-13(7-5-11)20-15-9-12-3-2-8-17(12)10-14(18)16(15)19-17/h4-7,12,15-16H,2-3,8-10H2,1H3/t12-,15?,16-,17+/m1/s1
InChIKeyDUZUQDMRDQGNRG-FCLXEUQJSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one 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

(1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one
CID 11208874
(1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 15723424
(1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one
CID 10611520
(1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 11065588
ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate
CID 101270787
(1S,5R,7S)-8-(4-methylphenyl)sulfanyl-11-oxatricyclo[5.3.1.01,5]undecan-9-one
CID 102397210
(2S,4aR,6aR,9aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,6a,7,9-octahydro-2H-pentaleno[6a,1-b]pyran-8-one
CID 102595408
(1S,5R,7R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one
CID 102595409
(1S,5R,7S,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one
CID 102595410
(1S,5R,7S,8R)-8-(4-methylphenyl)sulfanyl-11-oxatricyclo[5.3.1.01,5]undecan-9-one
CID 102595411

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one?
The IUPAC name of (1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one (CID 102397217) is (1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one.
What is the SMILES notation for (1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one?
The canonical SMILES for (1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one is Cc1ccc(SC2C[C@H]3CCC[C@]34CC(=O)[C@H]2O4)cc1.
What is the InChIKey of (1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one?
The InChIKey is DUZUQDMRDQGNRG-FCLXEUQJSA-N. The full InChI is InChI=1S/C17H20O2S/c1-11-4-6-13(7-5-11)20-15-9-12-3-2-8-17(12)10-14(18)16(15)19-17/h4-7,12,15-16H,2-3,8-10H2,1H3/t12-,15?,16-,17+/m1/s1.
What are the key properties of (1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one?
(1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one has a molecular weight of 288.41 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one is sourced from PubChem (CID 102397217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).