ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate

C19H26O3S — CID 101270787

IUPACethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate
SMILESCCOC(=O)C[C@@]12CCC[C@@H]1CC[C@H](Sc1ccc(C)cc1)O2
InChIInChI=1S/C19H26O3S/c1-3-21-17(20)13-19-12-4-5-15(19)8-11-18(22-19)23-16-9-6-14(2)7-10-16/h6-7,9-10,15,18H,3-5,8,11-13H2,1-2H3/t15-,18+,19+/m1/s1
InChIKeyXIMMXRXKFJRLER-MNEFBYGVSA-N
MW334.48 g/mol
LogP4.72
Rot. Bonds5

About ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate

ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate (PubChem CID 101270787) has the molecular formula C19H26O3S and a molecular weight of 334.48 g/mol. Its IUPAC name is ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate
PubChem CID101270787
Molecular FormulaC19H26O3S
Molecular Weight334.48 g/mol
Exact Mass334.16
IUPAC Nameethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate
SMILESCCOC(=O)C[C@@]12CCC[C@@H]1CC[C@H](Sc1ccc(C)cc1)O2
InChIInChI=1S/C19H26O3S/c1-3-21-17(20)13-19-12-4-5-15(19)8-11-18(22-19)23-16-9-6-14(2)7-10-16/h6-7,9-10,15,18H,3-5,8,11-13H2,1-2H3/t15-,18+,19+/m1/s1
InChIKeyXIMMXRXKFJRLER-MNEFBYGVSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(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
1-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]-3-diazopropan-2-one
CID 101270790
2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetyl chloride
CID 134877190
ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate
CID 10663639
Diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376303
methyl 2-oxo-5-[(E)-1-phenylsulfanylbut-2-enyl]cyclopentane-1-carboxylate
CID 12879187
methyl 2-[(E)-1-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentane-1-carboxylate
CID 20396596
methyl 2-[(E)-1-(2-methylphenyl)sulfanyloct-2-enyl]-5-oxocyclopentane-1-carboxylate
CID 20396598
ethyl 7-[2-[(E)-1-(2-methylphenyl)sulfanyloct-2-enyl]-5-oxocyclopentyl]heptanoate
CID 20396608
ethyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 20396611

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate (CID 101270787) is ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate is CCOC(=O)C[C@@]12CCC[C@@H]1CC[C@H](Sc1ccc(C)cc1)O2.
What is the InChIKey of ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate?
The InChIKey is XIMMXRXKFJRLER-MNEFBYGVSA-N. The full InChI is InChI=1S/C19H26O3S/c1-3-21-17(20)13-19-12-4-5-15(19)8-11-18(22-19)23-16-9-6-14(2)7-10-16/h6-7,9-10,15,18H,3-5,8,11-13H2,1-2H3/t15-,18+,19+/m1/s1.
What are the key properties of ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate?
ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate has a molecular weight of 334.48 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4aR,7aS)-2-(4-methylphenyl)sulfanyl-3,4,4a,5,6,7-hexahydro-2H-cyclopenta[b]pyran-7a-yl]acetate is sourced from PubChem (CID 101270787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).