(1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one

C23H24O6S2 — CID 46242950

IUPAC(1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one
SMILESCCO[C@H]1OC(=O)[C@]2([S@@](=O)c3ccc(C)cc3)CC(S(=O)(=O)c3ccc(C)cc3)=C[C@H]12
InChIInChI=1S/C23H24O6S2/c1-4-28-21-20-13-19(31(26,27)18-11-7-16(3)8-12-18)14-23(20,22(24)29-21)30(25)17-9-5-15(2)6-10-17/h5-13,20-21H,4,14H2,1-3H3/t20-,21+,23+,30+/m1/s1
InChIKeyARSFMYVQPOYSKU-HGBFVHBTSA-N
MW460.57 g/mol
LogP3.45
Rot. Bonds6

About (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one

(1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one (PubChem CID 46242950) has the molecular formula C23H24O6S2 and a molecular weight of 460.57 g/mol. Its IUPAC name is (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one
PubChem CID46242950
Molecular FormulaC23H24O6S2
Molecular Weight460.57 g/mol
Exact Mass460.10
IUPAC Name(1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one
SMILESCCO[C@H]1OC(=O)[C@]2([S@@](=O)c3ccc(C)cc3)CC(S(=O)(=O)c3ccc(C)cc3)=C[C@H]12
InChIInChI=1S/C23H24O6S2/c1-4-28-21-20-13-19(31(26,27)18-11-7-16(3)8-12-18)14-23(20,22(24)29-21)30(25)17-9-5-15(2)6-10-17/h5-13,20-21H,4,14H2,1-3H3/t20-,21+,23+,30+/m1/s1
InChIKeyARSFMYVQPOYSKU-HGBFVHBTSA-N
XLogP3.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one with MolForge

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Related Compounds

4-p-Tolylsulfonyl-4-methyl-3-dimethoxymethyl-pentanoic acid
CID 12850317
5-Hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one
CID 12850318
trans 4-(2-p-Tolylsulfonyl-prop-2-yl)-5-hydroxy-tetrahydrofuran-2-one
CID 12850319
Methyl 4-p-tolylsulfonyl-4-methyl-3-dimethoxymethylpentanoate
CID 12850320
4-(2-p-Toluenesulfonyl-prop-2-yl)-5-methoxy-tetrahydrofuran-2-one
CID 12882413
3-(Dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoic acid
CID 57184683
5-Methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one
CID 57185898
Methyl 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoate
CID 57259577
(4S)-3-(4-phenylphenyl)sulfonyl-4-propyloxolan-2-one
CID 166970262
Methyl 3,5-bis(benzenesulfonyl)-1,2,6,6a-tetrahydropentalene-1-carboxylate
CID 10411202
(2S,3R,4S)-2-ethoxy-3-[(4-methylphenyl)sulfonylmethyl]-4-prop-1-en-2-yloxolane
CID 21578290
(2S,3R,4R)-2-ethoxy-3-[(4-methylphenyl)sulfonylmethyl]-4-prop-1-en-2-yloxolane
CID 21578291

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one?
The IUPAC name of (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one (CID 46242950) is (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one.
What is the SMILES notation for (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one?
The canonical SMILES for (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one is CCO[C@H]1OC(=O)[C@]2([S@@](=O)c3ccc(C)cc3)CC(S(=O)(=O)c3ccc(C)cc3)=C[C@H]12.
What is the InChIKey of (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one?
The InChIKey is ARSFMYVQPOYSKU-HGBFVHBTSA-N. The full InChI is InChI=1S/C23H24O6S2/c1-4-28-21-20-13-19(31(26,27)18-11-7-16(3)8-12-18)14-23(20,22(24)29-21)30(25)17-9-5-15(2)6-10-17/h5-13,20-21H,4,14H2,1-3H3/t20-,21+,23+,30+/m1/s1.
What are the key properties of (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one?
(1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one has a molecular weight of 460.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aR)-1-ethoxy-3a-[(S)-(4-methylphenyl)sulfinyl]-5-(4-methylphenyl)sulfonyl-4,6a-dihydro-1H-cyclopenta[c]furan-3-one is sourced from PubChem (CID 46242950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).