ethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate

C20H24O6S — CID 102030445

IUPACethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C)[C@@]2(S(=O)c3ccc(C)cc3)C(=O)O[C@H](OCC)[C@@H]12
InChIInChI=1S/C20H24O6S/c1-5-24-17(21)15-11-13(4)20(16(15)18(25-6-2)26-19(20)22)27(23)14-9-7-12(3)8-10-14/h7-11,13,16,18H,5-6H2,1-4H3/t13-,16-,18+,20+,27?/m1/s1
InChIKeyZUVWWFGGCXGHAD-BPZLVZSOSA-N
MW392.47 g/mol
LogP2.52
Rot. Bonds6

About ethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate

ethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate (PubChem CID 102030445) has the molecular formula C20H24O6S and a molecular weight of 392.47 g/mol. Its IUPAC name is ethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate
PubChem CID102030445
Molecular FormulaC20H24O6S
Molecular Weight392.47 g/mol
Exact Mass392.13
IUPAC Nameethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C)[C@@]2(S(=O)c3ccc(C)cc3)C(=O)O[C@H](OCC)[C@@H]12
InChIInChI=1S/C20H24O6S/c1-5-24-17(21)15-11-13(4)20(16(15)18(25-6-2)26-19(20)22)27(23)14-9-7-12(3)8-10-14/h7-11,13,16,18H,5-6H2,1-4H3/t13-,16-,18+,20+,27?/m1/s1
InChIKeyZUVWWFGGCXGHAD-BPZLVZSOSA-N
XLogP2.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate with MolForge

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Related Compounds

ethyl (1R,3aR,6aS)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate
CID 25149378
ethyl (1R,3aR,4S,6aS)-1-ethoxy-4-methyl-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate
CID 25149554
ethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate
CID 25148412
ethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate
CID 25149467
1-O-ethyl 3-O-methyl (5Z)-5-benzylidene-1-(4-methylphenyl)sulfonylcyclopent-3-ene-1,3-dicarboxylate
CID 71482042
(1R,3aS,6aS)-1-methoxy-5-(4-methylphenyl)sulfonyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one
CID 101510581
(1S,3aR,6aR)-1-methoxy-5-(4-methylphenyl)sulfonyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one
CID 101510582
(1S,3aR,6aR)-1-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one
CID 101510586
(1R,3aS,6aS)-1-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-1,3a,4,6a-tetrahydrocyclopenta[c]furan-3-one
CID 101510587
ethyl (1S,3aS,6aR)-1-ethoxy-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate
CID 102030443
ethyl (1R,3aR,6aS)-1-ethoxy-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate
CID 102030444
ethyl (1R,3aR,4S,6aS)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate
CID 102030446

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate?
The IUPAC name of ethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate (CID 102030445) is ethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate.
What is the SMILES notation for ethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate?
The canonical SMILES for ethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate is CCOC(=O)C1=C[C@@H](C)[C@@]2(S(=O)c3ccc(C)cc3)C(=O)O[C@H](OCC)[C@@H]12.
What is the InChIKey of ethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate?
The InChIKey is ZUVWWFGGCXGHAD-BPZLVZSOSA-N. The full InChI is InChI=1S/C20H24O6S/c1-5-24-17(21)15-11-13(4)20(16(15)18(25-6-2)26-19(20)22)27(23)14-9-7-12(3)8-10-14/h7-11,13,16,18H,5-6H2,1-4H3/t13-,16-,18+,20+,27?/m1/s1.
What are the key properties of ethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate?
ethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate has a molecular weight of 392.47 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aS,4R,6aR)-1-ethoxy-4-methyl-3a-(4-methylphenyl)sulfinyl-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate is sourced from PubChem (CID 102030445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).