3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate

C25H40O6S — CID 10671995

IUPAC3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate
SMILESCCOCCCOC(=O)[C@@H](CCCOCC)[C@@]1(O)CCCC[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C25H40O6S/c1-4-29-17-8-10-22(24(26)31-19-9-18-30-5-2)25(27)16-7-6-11-23(25)32(28)21-14-12-20(3)13-15-21/h12-15,22-23,27H,4-11,16-19H2,1-3H3/t22-,23+,25+,32+/m1/s1
InChIKeyKTYFEFASESWSCC-PVQNCLDBSA-N
MW468.66 g/mol
LogP4.18
Rot. Bonds14

About 3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate

3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate (PubChem CID 10671995) has the molecular formula C25H40O6S and a molecular weight of 468.66 g/mol. Its IUPAC name is 3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate.

Molecular Properties

Compound Name3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate
PubChem CID10671995
Molecular FormulaC25H40O6S
Molecular Weight468.66 g/mol
Exact Mass468.25
IUPAC Name3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate
SMILESCCOCCCOC(=O)[C@@H](CCCOCC)[C@@]1(O)CCCC[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C25H40O6S/c1-4-29-17-8-10-22(24(26)31-19-9-18-30-5-2)25(27)16-7-6-11-23(25)32(28)21-14-12-20(3)13-15-21/h12-15,22-23,27H,4-11,16-19H2,1-3H3/t22-,23+,25+,32+/m1/s1
InChIKeyKTYFEFASESWSCC-PVQNCLDBSA-N
XLogP4.18
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.66
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate with MolForge

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Related Compounds

3-ethoxypropyl (2R)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate
CID 10814155
ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate
CID 23256300
ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]-3-methylbutanoate
CID 10642687
cis-(1S,2S)-2-[(R)-(4-methylphenyl)sulfinyl]-1-[[(R)-(4-methylphenyl)sulfinyl]methyl]cyclohexan-1-ol
CID 11486112
cis-(1S,2S)-1-(benzenesulfonylmethyl)-2-(4-methylphenyl)sulfinylcyclohexan-1-ol
CID 101086540
trans-ethyl (1S,2S)-2-[(1R)-1-(4-methylphenyl)sulfinyl-2-trimethylsilylethyl]cyclohexane-1-carboxylate
CID 101023111
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate
CID 101252628
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate
CID 10918960
bis(3-ethoxypropyl) 2-methylpropanedioate
CID 101278684
1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol
CID 102380591
(7S,8R)-8-methyl-7-[(R)-(4-methylphenyl)sulfinyl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 11758716
ethyl 4-cyclopropylsulfinylbenzoate
CID 170184554

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate?
The IUPAC name of 3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate (CID 10671995) is 3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate.
What is the SMILES notation for 3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate?
The canonical SMILES for 3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate is CCOCCCOC(=O)[C@@H](CCCOCC)[C@@]1(O)CCCC[C@@H]1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of 3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate?
The InChIKey is KTYFEFASESWSCC-PVQNCLDBSA-N. The full InChI is InChI=1S/C25H40O6S/c1-4-29-17-8-10-22(24(26)31-19-9-18-30-5-2)25(27)16-7-6-11-23(25)32(28)21-14-12-20(3)13-15-21/h12-15,22-23,27H,4-11,16-19H2,1-3H3/t22-,23+,25+,32+/m1/s1.
What are the key properties of 3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate?
3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate has a molecular weight of 468.66 g/mol, XLogP of 4.18, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl]pentanoate is sourced from PubChem (CID 10671995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).