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

C19H22O6S — CID 25148412

IUPACethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate
SMILESCCOC(=O)C1=CC[C@@]2([S@@](=O)c3ccc(C)cc3)C(=O)O[C@H](OCC)[C@@H]12
InChIInChI=1S/C19H22O6S/c1-4-23-16(20)14-10-11-19(15(14)17(24-5-2)25-18(19)21)26(22)13-8-6-12(3)7-9-13/h6-10,15,17H,4-5,11H2,1-3H3/t15-,17+,19+,26+/m1/s1
InChIKeyUYKFRSIMXLCTSU-ZKWFMBFWSA-N
MW378.45 g/mol
LogP2.27
Rot. Bonds6

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

ethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate (PubChem CID 25148412) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate
PubChem CID25148412
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Nameethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate
SMILESCCOC(=O)C1=CC[C@@]2([S@@](=O)c3ccc(C)cc3)C(=O)O[C@H](OCC)[C@@H]12
InChIInChI=1S/C19H22O6S/c1-4-23-16(20)14-10-11-19(15(14)17(24-5-2)25-18(19)21)26(22)13-8-6-12(3)7-9-13/h6-10,15,17H,4-5,11H2,1-3H3/t15-,17+,19+,26+/m1/s1
InChIKeyUYKFRSIMXLCTSU-ZKWFMBFWSA-N
XLogP2.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(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 (1R,4S,5R,6S)-4-ethoxy-1-(4-methylphenyl)sulfinyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 21594540
ethyl (1R,4S,5R,6R)-4-ethoxy-1-(4-methylphenyl)sulfinyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 21594541
ethyl (1S,4S,5S,6S)-4-ethoxy-1-(4-methylphenyl)sulfinyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 21594542
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
methyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72697098
ethyl (2R,3S,3aR,6aS)-2-(hydroxymethyl)-5-methyl-3-(4-methylphenyl)sulfonyl-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72697099
(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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate?
The IUPAC name of ethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate (CID 25148412) is ethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate.
What is the SMILES notation for ethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate?
The canonical SMILES for ethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate is CCOC(=O)C1=CC[C@@]2([S@@](=O)c3ccc(C)cc3)C(=O)O[C@H](OCC)[C@@H]12.
What is the InChIKey of ethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate?
The InChIKey is UYKFRSIMXLCTSU-ZKWFMBFWSA-N. The full InChI is InChI=1S/C19H22O6S/c1-4-23-16(20)14-10-11-19(15(14)17(24-5-2)25-18(19)21)26(22)13-8-6-12(3)7-9-13/h6-10,15,17H,4-5,11H2,1-3H3/t15-,17+,19+,26+/m1/s1.
What are the key properties of ethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate?
ethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-3-oxo-4,6a-dihydro-1H-cyclopenta[c]furan-6-carboxylate is sourced from PubChem (CID 25148412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).