ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate

C18H24O3S — CID 102397205

IUPACethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate
SMILESCCOC(=O)C[C@@]12CCC[C@@H]1C[C@H](Sc1ccc(C)cc1)O2
InChIInChI=1S/C18H24O3S/c1-3-20-16(19)12-18-10-4-5-14(18)11-17(21-18)22-15-8-6-13(2)7-9-15/h6-9,14,17H,3-5,10-12H2,1-2H3/t14-,17+,18+/m1/s1
InChIKeyUWHNEGFSFGUFGG-JLSDUUJJSA-N
MW320.45 g/mol
LogP4.33
Rot. Bonds5

About ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate

ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate (PubChem CID 102397205) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate
PubChem CID102397205
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Nameethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate
SMILESCCOC(=O)C[C@@]12CCC[C@@H]1C[C@H](Sc1ccc(C)cc1)O2
InChIInChI=1S/C18H24O3S/c1-3-20-16(19)12-18-10-4-5-14(18)11-17(21-18)22-15-8-6-13(2)7-9-15/h6-9,14,17H,3-5,10-12H2,1-2H3/t14-,17+,18+/m1/s1
InChIKeyUWHNEGFSFGUFGG-JLSDUUJJSA-N
XLogP4.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate with MolForge

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Related Compounds

(3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10037020
(3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10609754
(3S,3aS,9R,9aS,9bS)-9-hydroxy-6,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3,3a,4,5,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 177653491
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
6-Cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]tetrahydropyran-2,4-dione
CID 16728733
(1S,5R,8S,9R)-8-(4-methylphenyl)sulfanyl-12-oxatricyclo[7.2.1.01,5]dodecan-10-one
CID 11208874
ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate
CID 10663639
tert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate
CID 11844581
(3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 15258087
methyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate
CID 15395818
methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate
CID 12879187
Ethyl 2-(4-n-Propylphenylthio)nonanoate
CID 14995384

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate (CID 102397205) is ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate is CCOC(=O)C[C@@]12CCC[C@@H]1C[C@H](Sc1ccc(C)cc1)O2.
What is the InChIKey of ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate?
The InChIKey is UWHNEGFSFGUFGG-JLSDUUJJSA-N. The full InChI is InChI=1S/C18H24O3S/c1-3-20-16(19)12-18-10-4-5-14(18)11-17(21-18)22-15-8-6-13(2)7-9-15/h6-9,14,17H,3-5,10-12H2,1-2H3/t14-,17+,18+/m1/s1.
What are the key properties of ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate?
ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate has a molecular weight of 320.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3aR,6aS)-2-(4-methylphenyl)sulfanyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-6a-yl]acetate is sourced from PubChem (CID 102397205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).