(1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one

C16H18O3S — CID 11818609

IUPAC(1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCc1ccc([S@](=O)[C@@]23C=C[C@@H](O2)[C@H](C)C(=O)[C@@H]3C)cc1
InChIInChI=1S/C16H18O3S/c1-10-4-6-13(7-5-10)20(18)16-9-8-14(19-16)11(2)15(17)12(16)3/h4-9,11-12,14H,1-3H3/t11-,12-,14+,16+,20-/m0/s1
InChIKeyBNMBGBNLSCQLKR-JPXWGHFRSA-N
MW290.38 g/mol
LogP2.61
Rot. Bonds2

About (1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11818609) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is (1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11818609
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name(1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCc1ccc([S@](=O)[C@@]23C=C[C@@H](O2)[C@H](C)C(=O)[C@@H]3C)cc1
InChIInChI=1S/C16H18O3S/c1-10-4-6-13(7-5-10)20(18)16-9-8-14(19-16)11(2)15(17)12(16)3/h4-9,11-12,14H,1-3H3/t11-,12-,14+,16+,20-/m0/s1
InChIKeyBNMBGBNLSCQLKR-JPXWGHFRSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-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

2-(cyclohexen-1-yl)-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2H-furan
CID 132600193
1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone
CID 134865384
(1S,2R,4R,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134936466
2-cyclohexyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2H-furan
CID 154711566
5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-2H-furan
CID 154711752
(2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran
CID 102071487
1-(1,4-Dioxan-2-yl)-1-(4-methylphenyl)sulfinylbutan-2-one
CID 67729190
(3R)-4-[(4-cyclohexa-1,5-dien-1-ylsulfanylphenyl)methoxy]-3-methylbutan-2-one
CID 71160904
[(2E)-2-[(4-methylsulfonylphenyl)methylidene]cyclohexyl] 3-oxobutanoate
CID 145796526
1-[(1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-en-1-yl]ethanone
CID 10707728
2-[1-(4-Methylphenyl)sulfonylethenyl]oxane
CID 10801725
(2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane
CID 10880878

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11818609) is (1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one is Cc1ccc([S@](=O)[C@@]23C=C[C@@H](O2)[C@H](C)C(=O)[C@@H]3C)cc1.
What is the InChIKey of (1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is BNMBGBNLSCQLKR-JPXWGHFRSA-N. The full InChI is InChI=1S/C16H18O3S/c1-10-4-6-13(7-5-10)20(18)16-9-8-14(19-16)11(2)15(17)12(16)3/h4-9,11-12,14H,1-3H3/t11-,12-,14+,16+,20-/m0/s1.
What are the key properties of (1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 290.38 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R)-2,4-dimethyl-1-[(S)-(4-methylphenyl)sulfinyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11818609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).