methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate

C17H18O3S — CID 135049980

IUPACmethyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(Sc3ccccc3)=C(C)[C@@H]1CCC2=O
InChIInChI=1S/C17H18O3S/c1-11-13-8-9-15(18)17(13,16(19)20-2)10-14(11)21-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3/t13-,17-/m0/s1
InChIKeyFCWPIXMVOIAQKN-GUYCJALGSA-N
MW302.39 g/mol
LogP3.59
Rot. Bonds3

About methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate

methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate (PubChem CID 135049980) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
PubChem CID135049980
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC Namemethyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
SMILESCOC(=O)[C@@]12CC(Sc3ccccc3)=C(C)[C@@H]1CCC2=O
InChIInChI=1S/C17H18O3S/c1-11-13-8-9-15(18)17(13,16(19)20-2)10-14(11)21-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3/t13-,17-/m0/s1
InChIKeyFCWPIXMVOIAQKN-GUYCJALGSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate with MolForge

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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
trans-methyl (1R,5S)-1-acetyl-2-methylidene-5-phenylcyclopentane-1-carboxylate
CID 11043442
Methyl 2-oxo-1-(1-phenyl-2-propenyl)cyclopentanecarboxylate
CID 12815445
Methyl 1-[3,3-bis(phenylsulfanyl)cyclohexyl]-2-oxocyclopentane-1-carboxylate
CID 13927500
Ethyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
CID 53388094
Methyl 2-oxo-7-phenylsulfanylbicyclo[3.2.0]hept-6-ene-1-carboxylate
CID 72751296
Methyl 2-oxo-1-(1-phenylsulfanylethyl)cyclopentane-1-carboxylate
CID 85401784
ethyl 2-oxo-1-(9H-thioxanthen-9-yl)cyclopentane-1-carboxylate
CID 122221724
methyl (5S,9S)-3-methyl-2-(4-methylphenyl)sulfonyl-4-oxospiro[4.4]non-2-ene-9-carboxylate
CID 134831276
Ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate
CID 134858088
methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate
CID 134866212

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate?
The IUPAC name of methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate (CID 135049980) is methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate is COC(=O)[C@@]12CC(Sc3ccccc3)=C(C)[C@@H]1CCC2=O.
What is the InChIKey of methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate?
The InChIKey is FCWPIXMVOIAQKN-GUYCJALGSA-N. The full InChI is InChI=1S/C17H18O3S/c1-11-13-8-9-15(18)17(13,16(19)20-2)10-14(11)21-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3/t13-,17-/m0/s1.
What are the key properties of methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate?
methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate has a molecular weight of 302.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aR)-6-methyl-3-oxo-5-phenylsulfanyl-1,2,4,6a-tetrahydropentalene-3a-carboxylate is sourced from PubChem (CID 135049980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).