ethyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]pentanoate

C22H34O5S — CID 23256306

IUPACethyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]pentanoate
SMILESCCOCCC[C@H](C(=O)OCC)[C@@]1(O)CCCC[C@@H]1S(=O)c1ccc(C)cc1
InChIInChI=1S/C22H34O5S/c1-4-26-16-8-9-19(21(23)27-5-2)22(24)15-7-6-10-20(22)28(25)18-13-11-17(3)12-14-18/h11-14,19-20,24H,4-10,15-16H2,1-3H3/t19-,20+,22+,28?/m1/s1
InChIKeyBTRJIFLAWSLCFX-ASBLNRPKSA-N
MW410.58 g/mol
LogP3.77
Rot. Bonds10

About ethyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]pentanoate

ethyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]pentanoate (PubChem CID 23256306) has the molecular formula C22H34O5S and a molecular weight of 410.58 g/mol. Its IUPAC name is ethyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]pentanoate
PubChem CID23256306
Molecular FormulaC22H34O5S
Molecular Weight410.58 g/mol
Exact Mass410.21
IUPAC Nameethyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]pentanoate
SMILESCCOCCC[C@H](C(=O)OCC)[C@@]1(O)CCCC[C@@H]1S(=O)c1ccc(C)cc1
InChIInChI=1S/C22H34O5S/c1-4-26-16-8-9-19(21(23)27-5-2)22(24)15-7-6-10-20(22)28(25)18-13-11-17(3)12-14-18/h11-14,19-20,24H,4-10,15-16H2,1-3H3/t19-,20+,22+,28?/m1/s1
InChIKeyBTRJIFLAWSLCFX-ASBLNRPKSA-N
XLogP3.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 4-hydroxy-4-methyl-2-[4-(methylthio)phenyl]-6-oxo-1,3-cyclohexanedicarboxylate
CID 2940153
tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
CID 10319499
tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522
ethyl (2S,3R)-3-[(1R,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxy-2-methyl-5-phenylpentanoate
CID 10763423
(2R)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134916899
(2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134917165
ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate
CID 134923879
ethyl 2-[(1S,2R)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate
CID 134924020
tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate
CID 134990495
tert-butyl (3R)-3-[bis[(S)-(4-methylphenyl)sulfinyl]methyl]-2-methylundecanoate
CID 135063504
ethyl (2R)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohexyl]propanoate
CID 10663639
2-[(2S,6S)-6-methyloxan-2-yl]-2-[(R)-(4-methylphenyl)sulfinyl]acetic acid
CID 11748476

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]pentanoate?
The IUPAC name of ethyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]pentanoate (CID 23256306) is ethyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]pentanoate.
What is the SMILES notation for ethyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]pentanoate?
The canonical SMILES for ethyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]pentanoate is CCOCCC[C@H](C(=O)OCC)[C@@]1(O)CCCC[C@@H]1S(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]pentanoate?
The InChIKey is BTRJIFLAWSLCFX-ASBLNRPKSA-N. The full InChI is InChI=1S/C22H34O5S/c1-4-26-16-8-9-19(21(23)27-5-2)22(24)15-7-6-10-20(22)28(25)18-13-11-17(3)12-14-18/h11-14,19-20,24H,4-10,15-16H2,1-3H3/t19-,20+,22+,28?/m1/s1.
What are the key properties of ethyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]pentanoate?
ethyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]pentanoate has a molecular weight of 410.58 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-ethoxy-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]pentanoate is sourced from PubChem (CID 23256306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).