ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate

C16H18O4S — CID 46939367

IUPACethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CCC(=O)[C@@]21[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C16H18O4S/c1-3-20-15(18)14-12-8-9-13(17)16(12,14)21(19)11-6-4-10(2)5-7-11/h4-7,12,14H,3,8-9H2,1-2H3/t12-,14+,16-,21+/m0/s1
InChIKeyPNRRSVWGPYRTHI-PXBJTNLASA-N
MW306.38 g/mol
LogP2.01
Rot. Bonds4

About ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate

ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 46939367) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID46939367
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Nameethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CCC(=O)[C@@]21[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C16H18O4S/c1-3-20-15(18)14-12-8-9-13(17)16(12,14)21(19)11-6-4-10(2)5-7-11/h4-7,12,14H,3,8-9H2,1-2H3/t12-,14+,16-,21+/m0/s1
InChIKeyPNRRSVWGPYRTHI-PXBJTNLASA-N
XLogP2.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (5R)-2-oxo-1-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]bicyclo[3.1.0]hexane-6-carboxylate
CID 135034452
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547
diethyl (1R,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 1083480
cis-ethyl (1R,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclobutane-1-carboxylate
CID 102463367
trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate
CID 101023111
[7b-(4-fluorophenyl)sulfinyl-5-methyl-1,1a,2,3-tetrahydrocyclopropa[a]naphthalen-1-yl]methanol
CID 142348755
(1S,2R,5R,6S)-5-ethoxy-2-(4-methylphenyl)sulfinyl-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 101375794
(1R,2S,5S,6R)-5-ethoxy-2-[(S)-(4-methylphenyl)sulfinyl]-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 11674720
ethyl (4R,5R,6S)-4-hydroxy-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51677573
ethyl (1R,2R,7S,8S,9R)-4-(2-acetyloxyethyl)-9-ethoxy-5-methyl-1-[(S)-(4-methylphenyl)sulfinyl]-11-oxo-10-oxa-3-thia-6-azatricyclo[6.3.0.02,6]undec-4-ene-7-carboxylate
CID 25136596
diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 14321571
ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 3073468

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 46939367) is ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2CCC(=O)[C@@]21[S@](=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is PNRRSVWGPYRTHI-PXBJTNLASA-N. The full InChI is InChI=1S/C16H18O4S/c1-3-20-15(18)14-12-8-9-13(17)16(12,14)21(19)11-6-4-10(2)5-7-11/h4-7,12,14H,3,8-9H2,1-2H3/t12-,14+,16-,21+/m0/s1.
What are the key properties of ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 306.38 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,6R)-1-[(R)-(4-methylphenyl)sulfinyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 46939367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).