dimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate

C19H22O5S — CID 135010911

IUPACdimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CSc2ccccc2)[C@@H]2C(=O)CC[C@@H]21
InChIInChI=1S/C19H22O5S/c1-23-17(21)19(18(22)24-2)10-12(16-14(19)8-9-15(16)20)11-25-13-6-4-3-5-7-13/h3-7,12,14,16H,8-11H2,1-2H3/t12?,14-,16-/m0/s1
InChIKeyYLJFUTZHOFWGNU-DBQWNMKUSA-N
MW362.45 g/mol
LogP2.73
Rot. Bonds5

About dimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate

dimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate (PubChem CID 135010911) has the molecular formula C19H22O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is dimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate
PubChem CID135010911
Molecular FormulaC19H22O5S
Molecular Weight362.45 g/mol
Exact Mass362.12
IUPAC Namedimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(CSc2ccccc2)[C@@H]2C(=O)CC[C@@H]21
InChIInChI=1S/C19H22O5S/c1-23-17(21)19(18(22)24-2)10-12(16-14(19)8-9-15(16)20)11-25-13-6-4-3-5-7-13/h3-7,12,14,16H,8-11H2,1-2H3/t12?,14-,16-/m0/s1
InChIKeyYLJFUTZHOFWGNU-DBQWNMKUSA-N
XLogP2.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
CID 134980596
Dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 135010749
cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate
CID 135010750
dimethyl (3S,3aR,6aS)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
CID 135010954
methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
CID 135049980
Diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376303
cis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 101376304
trans-dimethyl (2R,3S)-3-(phenylsulfanylmethyl)-2-propan-2-yl-4-propylcyclopentane-1,1-dicarboxylate
CID 101376306
Dimethyl 3,3-dimethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 102072641
methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate
CID 12879187

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate (CID 135010911) is dimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(CSc2ccccc2)[C@@H]2C(=O)CC[C@@H]21.
What is the InChIKey of dimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate?
The InChIKey is YLJFUTZHOFWGNU-DBQWNMKUSA-N. The full InChI is InChI=1S/C19H22O5S/c1-23-17(21)19(18(22)24-2)10-12(16-14(19)8-9-15(16)20)11-25-13-6-4-3-5-7-13/h3-7,12,14,16H,8-11H2,1-2H3/t12?,14-,16-/m0/s1.
What are the key properties of dimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate?
dimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate has a molecular weight of 362.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,6aS)-4-oxo-3-(phenylsulfanylmethyl)-2,3,3a,5,6,6a-hexahydropentalene-1,1-dicarboxylate is sourced from PubChem (CID 135010911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).