1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C71H128O25S2 — CID 161006382

IUPAC1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=CC(=O)OCC(C)C.CCC(C)(CC(C)(C)C(=O)OCC(O)CS(=O)CC(O)CO)C(=O)OCC(C)C.CCC(C)(CC(C)(C)C(=O)OCC(O)CSCC(O)CO)C(=O)OCC(C)C.CCC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OCC(C)C
InChIInChI=1S/C20H38O8S.C20H38O7S.C17H30O5.C7H10O3.C7H12O2/c1-7-20(6,18(25)27-9-14(2)3)13-19(4,5)17(24)28-10-16(23)12-29(26)11-15(22)8-21;1-7-20(6,18(25)26-9-14(2)3)13-19(4,5)17(24)27-10-16(23)12-28-11-15(22)8-21;1-7-17(6,15(19)21-8-12(2)3)11-16(4,5)14(18)22-10-13-9-20-13;1-5(2)7(8)10-4-6-3-9-6;1-4-7(8)9-5-6(2)3/h14-16,21-23H,7-13H2,1-6H3;14-16,21-23H,7-13H2,1-6H3;12-13H,7-11H2,1-6H3;6H,1,3-4H2,2H3;4,6H,1,5H2,2-3H3
InChIKeyTWOBGPXVZHKCNW-UHFFFAOYSA-N
MW1445.91 g/mol
LogP7.87
Rot. Bonds43

About 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 161006382) has the molecular formula C71H128O25S2 and a molecular weight of 1445.91 g/mol. Its IUPAC name is 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID161006382
Molecular FormulaC71H128O25S2
Molecular Weight1445.91 g/mol
Exact Mass1444.82
IUPAC Name1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=CC(=O)OCC(C)C.CCC(C)(CC(C)(C)C(=O)OCC(O)CS(=O)CC(O)CO)C(=O)OCC(C)C.CCC(C)(CC(C)(C)C(=O)OCC(O)CSCC(O)CO)C(=O)OCC(C)C.CCC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OCC(C)C
InChIInChI=1S/C20H38O8S.C20H38O7S.C17H30O5.C7H10O3.C7H12O2/c1-7-20(6,18(25)27-9-14(2)3)13-19(4,5)17(24)28-10-16(23)12-29(26)11-15(22)8-21;1-7-20(6,18(25)26-9-14(2)3)13-19(4,5)17(24)27-10-16(23)12-28-11-15(22)8-21;1-7-17(6,15(19)21-8-12(2)3)11-16(4,5)14(18)22-10-13-9-20-13;1-5(2)7(8)10-4-6-3-9-6;1-4-7(8)9-5-6(2)3/h14-16,21-23H,7-13H2,1-6H3;14-16,21-23H,7-13H2,1-6H3;12-13H,7-11H2,1-6H3;6H,1,3-4H2,2H3;4,6H,1,5H2,2-3H3
InChIKeyTWOBGPXVZHKCNW-UHFFFAOYSA-N
XLogP7.87
TPSA373.91 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds43
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001445.91
LogP ≤ 57.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide;oxiran-2-ylmethyl 2,2-dimethyl-4-[(2-methyl-4-oxopentan-2-yl)carbamoyl]hexanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 158125156
1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59790513
boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 163573307
1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 90276113
1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 90276105
icosakis(2,3-dihydroxypropyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 167427928
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
1-O-[3-[(E)-4-(3,4-dihydroxyphenyl)but-3-enoyl]oxy-2-hydroxypropyl] 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 129174189
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
oxiran-2-ylmethanol;2-prop-2-enoyloxypropyl 2-methylprop-2-enoate
CID 174491978
1-ethenyl-4-methoxybenzene;oxiran-2-ylmethyl 2-ethyl-4-(4-methoxyphenyl)-2-methylpentanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolane
CID 157113837
acetic acid;(3-acetyloxy-2-hydroxypropyl) 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate;oxiran-2-ylmethyl 5-(dimethylamino)-2-ethyl-2,4-dimethyl-5-oxopentanoate
CID 158389619

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 161006382) is 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=CC(=O)OCC(C)C.CCC(C)(CC(C)(C)C(=O)OCC(O)CS(=O)CC(O)CO)C(=O)OCC(C)C.CCC(C)(CC(C)(C)C(=O)OCC(O)CSCC(O)CO)C(=O)OCC(C)C.CCC(C)(CC(C)(C)C(=O)OCC1CO1)C(=O)OCC(C)C.
What is the InChIKey of 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is TWOBGPXVZHKCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O8S.C20H38O7S.C17H30O5.C7H10O3.C7H12O2/c1-7-20(6,18(25)27-9-14(2)3)13-19(4,5)17(24)28-10-16(23)12-29(26)11-15(22)8-21;1-7-20(6,18(25)26-9-14(2)3)13-19(4,5)17(24)27-10-16(23)12-28-11-15(22)8-21;1-7-17(6,15(19)21-8-12(2)3)11-16(4,5)14(18)22-10-13-9-20-13;1-5(2)7(8)10-4-6-3-9-6;1-4-7(8)9-5-6(2)3/h14-16,21-23H,7-13H2,1-6H3;14-16,21-23H,7-13H2,1-6H3;12-13H,7-11H2,1-6H3;6H,1,3-4H2,2H3;4,6H,1,5H2,2-3H3.
What are the key properties of 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 1445.91 g/mol, XLogP of 7.87, 43 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methylpropyl) 4-ethyl-2,2,4-trimethylpentanedioate;1-O-(2-methylpropyl) 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;2-methylpropyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 161006382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).