1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate

C26H44O8S — CID 90276105

IUPAC1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC(O)CS(=O)CC(O)CO)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H44O8S/c1-5-25(4,23(31)34-26-9-17-6-18(10-26)8-19(7-17)11-26)16-24(2,3)22(30)33-13-21(29)15-35(32)14-20(28)12-27/h17-21,27-29H,5-16H2,1-4H3
InChIKeyPIVFNWRSHBYRHG-UHFFFAOYSA-N
MW516.70 g/mol
LogP2.34
Rot. Bonds13

About 1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate

1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 90276105) has the molecular formula C26H44O8S and a molecular weight of 516.70 g/mol. Its IUPAC name is 1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID90276105
Molecular FormulaC26H44O8S
Molecular Weight516.70 g/mol
Exact Mass516.28
IUPAC Name1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC(O)CS(=O)CC(O)CO)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H44O8S/c1-5-25(4,23(31)34-26-9-17-6-18(10-26)8-19(7-17)11-26)16-24(2,3)22(30)33-13-21(29)15-35(32)14-20(28)12-27/h17-21,27-29H,5-16H2,1-4H3
InChIKeyPIVFNWRSHBYRHG-UHFFFAOYSA-N
XLogP2.34
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.70
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate with MolForge

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Related Compounds

1-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 5-O-(2-methoxyethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 90276113
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-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
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
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826
1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 20710374
1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane
CID 159547180
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate
CID 22944798
[2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate
CID 59503074
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 23572043
4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
CID 54131169

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 90276105) is 1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCC(O)CS(=O)CC(O)CO)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is PIVFNWRSHBYRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O8S/c1-5-25(4,23(31)34-26-9-17-6-18(10-26)8-19(7-17)11-26)16-24(2,3)22(30)33-13-21(29)15-35(32)14-20(28)12-27/h17-21,27-29H,5-16H2,1-4H3.
What are the key properties of 1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 516.70 g/mol, XLogP of 2.34, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 90276105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).