dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate

C19H24O4S — CID 134980596

IUPACdimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CSc2ccccc2)[C@H]2CCC[C@H]21
InChIInChI=1S/C19H24O4S/c1-22-17(20)19(18(21)23-2)11-13(15-9-6-10-16(15)19)12-24-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3/t13?,15-,16-/m1/s1
InChIKeyZJFCDDOZFIVRFN-GNHXQJIDSA-N
MW348.46 g/mol
LogP3.55
Rot. Bonds5

About dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate

dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate (PubChem CID 134980596) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
PubChem CID134980596
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Namedimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CSc2ccccc2)[C@H]2CCC[C@H]21
InChIInChI=1S/C19H24O4S/c1-22-17(20)19(18(21)23-2)11-13(15-9-6-10-16(15)19)12-24-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3/t13?,15-,16-/m1/s1
InChIKeyZJFCDDOZFIVRFN-GNHXQJIDSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3S,3aS,7aR)-3-[[dimethyl(phenyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate
CID 10572379
dimethyl (3S,3aR,7aR)-3-propyl-2,3,3a,4,5,6,7,7a-octahydroindene-1,1-dicarboxylate
CID 177394180
dimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate
CID 101436947
cis-(1R,2R)-N-methoxy-2-(phenylsulfanylmethyl)cyclopentan-1-amine
CID 12996598
tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate
CID 11001308
N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
CID 70683941
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
methyl 2-[cyclopentyl-(2-phenylsulfanylacetyl)amino]acetate
CID 80718069
dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
CID 135028383
dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007170
methyl 3-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 69106450
(2-ethylcyclohexyl) 2-phenylsulfanylacetate
CID 533053

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate (CID 134980596) is dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(CSc2ccccc2)[C@H]2CCC[C@H]21.
What is the InChIKey of dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate?
The InChIKey is ZJFCDDOZFIVRFN-GNHXQJIDSA-N. The full InChI is InChI=1S/C19H24O4S/c1-22-17(20)19(18(21)23-2)11-13(15-9-6-10-16(15)19)12-24-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3/t13?,15-,16-/m1/s1.
What are the key properties of dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate?
dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate has a molecular weight of 348.46 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate is sourced from PubChem (CID 134980596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).