(1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one

C18H22O2S — CID 11208874

IUPAC(1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one
SMILESCc1ccc(S[C@H]2CC[C@H]3CCC[C@]34CC(=O)[C@H]2O4)cc1
InChIInChI=1S/C18H22O2S/c1-12-4-7-14(8-5-12)21-16-9-6-13-3-2-10-18(13)11-15(19)17(16)20-18/h4-5,7-8,13,16-17H,2-3,6,9-11H2,1H3/t13-,16+,17-,18+/m1/s1
InChIKeyYSMGKCLNLCUWAQ-RNJTYBCJSA-N
MW302.44 g/mol
LogP4.15
Rot. Bonds2

About (1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one

(1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one (PubChem CID 11208874) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is (1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one.

Molecular Properties

Compound Name(1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one
PubChem CID11208874
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name(1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one
SMILESCc1ccc(S[C@H]2CC[C@H]3CCC[C@]34CC(=O)[C@H]2O4)cc1
InChIInChI=1S/C18H22O2S/c1-12-4-7-14(8-5-12)21-16-9-6-13-3-2-10-18(13)11-15(19)17(16)20-18/h4-5,7-8,13,16-17H,2-3,6,9-11H2,1H3/t13-,16+,17-,18+/m1/s1
InChIKeyYSMGKCLNLCUWAQ-RNJTYBCJSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one with MolForge

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Related Compounds

ethyl (1S,5R,8S,9S)-8-(4-methylphenyl)sulfanyl-10-oxo-12-oxatricyclo[7.2.1.01,5]dodecane-9-carboxylate
CID 16006985
ethyl 2-[(2R,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate
CID 102397204
ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate
CID 102397205
(1S,5R,7S)-8-(4-methylphenyl)sulfanyl-11-oxatricyclo[5.3.1.01,5]undecan-9-one
CID 102397210
(1S,5R,8R)-7-(4-methylphenyl)sulfanyl-11-oxatricyclo[6.2.1.01,5]undecan-9-one
CID 102397217
(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,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one?
The IUPAC name of (1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one (CID 11208874) is (1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one.
What is the SMILES notation for (1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one?
The canonical SMILES for (1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one is Cc1ccc(S[C@H]2CC[C@H]3CCC[C@]34CC(=O)[C@H]2O4)cc1.
What is the InChIKey of (1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one?
The InChIKey is YSMGKCLNLCUWAQ-RNJTYBCJSA-N. The full InChI is InChI=1S/C18H22O2S/c1-12-4-7-14(8-5-12)21-16-9-6-13-3-2-10-18(13)11-15(19)17(16)20-18/h4-5,7-8,13,16-17H,2-3,6,9-11H2,1H3/t13-,16+,17-,18+/m1/s1.
What are the key properties of (1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one?
(1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one has a molecular weight of 302.44 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one is sourced from PubChem (CID 11208874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).