1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate

C28H46O5 — CID 147898263

IUPAC1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate
SMILESCCC(C)(CCCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1(C)CCCC1
InChIInChI=1S/C28H46O5/c1-6-25(4,23(30)32-26(5)12-7-8-13-26)11-9-10-24(2,3)22(29)33-28-17-20-14-21(18-28)16-27(31,15-20)19-28/h20-21,31H,6-19H2,1-5H3
InChIKeyIDSYFPJJMINJSU-UHFFFAOYSA-N
MW462.67 g/mol
LogP6.10
Rot. Bonds9

About 1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate

1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate (PubChem CID 147898263) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is 1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate.

Molecular Properties

Compound Name1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate
PubChem CID147898263
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate
SMILESCCC(C)(CCCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1(C)CCCC1
InChIInChI=1S/C28H46O5/c1-6-25(4,23(30)32-26(5)12-7-8-13-26)11-9-10-24(2,3)22(29)33-28-17-20-14-21(18-28)16-27(31,15-20)19-28/h20-21,31H,6-19H2,1-5H3
InChIKeyIDSYFPJJMINJSU-UHFFFAOYSA-N
XLogP6.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate with MolForge

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Related Compounds

(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91593427
(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate
CID 123813247
(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate
CID 90843040
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 20622099
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 159328975
bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158165158
(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate?
The IUPAC name of 1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate (CID 147898263) is 1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate.
What is the SMILES notation for 1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate?
The canonical SMILES for 1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate is CCC(C)(CCCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1(C)CCCC1.
What is the InChIKey of 1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate?
The InChIKey is IDSYFPJJMINJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O5/c1-6-25(4,23(30)32-26(5)12-7-8-13-26)11-9-10-24(2,3)22(29)33-28-17-20-14-21(18-28)16-27(31,15-20)19-28/h20-21,31H,6-19H2,1-5H3.
What are the key properties of 1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate?
1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate has a molecular weight of 462.67 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate is sourced from PubChem (CID 147898263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).