diethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate

C24H34O8S — CID 102080365

IUPACdiethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/S(=O)(=O)c1ccc(C)cc1)(CC(=O)CCC(C)(C)O)C(=O)OCC
InChIInChI=1S/C24H34O8S/c1-6-31-21(26)24(22(27)32-7-2,17-19(25)13-15-23(4,5)28)14-8-16-33(29,30)20-11-9-18(3)10-12-20/h8-12,16,28H,6-7,13-15,17H2,1-5H3/b16-8+
InChIKeyIPGPDROASLNPRZ-LZYBPNLTSA-N
MW482.60 g/mol
LogP3.30
Rot. Bonds13

About diethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate

diethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate (PubChem CID 102080365) has the molecular formula C24H34O8S and a molecular weight of 482.60 g/mol. Its IUPAC name is diethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate
PubChem CID102080365
Molecular FormulaC24H34O8S
Molecular Weight482.60 g/mol
Exact Mass482.20
IUPAC Namediethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/S(=O)(=O)c1ccc(C)cc1)(CC(=O)CCC(C)(C)O)C(=O)OCC
InChIInChI=1S/C24H34O8S/c1-6-31-21(26)24(22(27)32-7-2,17-19(25)13-15-23(4,5)28)14-8-16-33(29,30)20-11-9-18(3)10-12-20/h8-12,16,28H,6-7,13-15,17H2,1-5H3/b16-8+
InChIKeyIPGPDROASLNPRZ-LZYBPNLTSA-N
XLogP3.30
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate
CID 10024801
tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522
Methyl (z)-2-acetyl-4-(4-methylphenylsulfonyl)-3-phenylbut-3-enoate
CID 129745931
(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
6,6'-Di-t-butylcarbonyloxy-2-phenylsulfonyl-4-methylenecyclooctanone
CID 139055778
cis-diethyl (3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 10095485
trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 10253442
2-[(2S,6S)-6-methyloxan-2-yl]-2-[(R)-(4-methylphenyl)sulfinyl]acetic acid
CID 11748476
Tert-butyl 2-[1-[(4-methylphenyl)sulfinylmethyl]cyclopentadecyl]acetate
CID 12006718
Xphyncrdrajgjd-ficpvqhssa-
CID 23256298
Xphyncrdrajgjd-wmxrujensa-
CID 23256299

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate (CID 102080365) is diethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate is CCOC(=O)C(C/C=C/S(=O)(=O)c1ccc(C)cc1)(CC(=O)CCC(C)(C)O)C(=O)OCC.
What is the InChIKey of diethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate?
The InChIKey is IPGPDROASLNPRZ-LZYBPNLTSA-N. The full InChI is InChI=1S/C24H34O8S/c1-6-31-21(26)24(22(27)32-7-2,17-19(25)13-15-23(4,5)28)14-8-16-33(29,30)20-11-9-18(3)10-12-20/h8-12,16,28H,6-7,13-15,17H2,1-5H3/b16-8+.
What are the key properties of diethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate?
diethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate has a molecular weight of 482.60 g/mol, XLogP of 3.30, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-hydroxy-5-methyl-2-oxohexyl)-2-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]propanedioate is sourced from PubChem (CID 102080365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).