7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid

C36H54O8 — CID 59987184

IUPAC7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid
SMILESCC(CC(CC(C)C(=O)OC(C)(C)C12CC3CC(CC(O)(C3)C1)C2)C(=O)OC(C)(C)C12CC3CC(C1)C(=O)C(C3)C2)C(=O)O
InChIInChI=1S/C36H54O8/c1-20(29(38)39)7-25(31(41)44-32(3,4)34-12-22-10-26(17-34)28(37)27(11-22)18-34)8-21(2)30(40)43-33(5,6)35-13-23-9-24(14-35)16-36(42,15-23)19-35/h20-27,42H,7-19H2,1-6H3,(H,38,39)
InChIKeyHWYDMLQEVMRNFS-UHFFFAOYSA-N
MW614.82 g/mol
LogP6.11
Rot. Bonds11

About 7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid

7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid (PubChem CID 59987184) has the molecular formula C36H54O8 and a molecular weight of 614.82 g/mol. Its IUPAC name is 7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid
PubChem CID59987184
Molecular FormulaC36H54O8
Molecular Weight614.82 g/mol
Exact Mass614.38
IUPAC Name7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid
SMILESCC(CC(CC(C)C(=O)OC(C)(C)C12CC3CC(CC(O)(C3)C1)C2)C(=O)OC(C)(C)C12CC3CC(C1)C(=O)C(C3)C2)C(=O)O
InChIInChI=1S/C36H54O8/c1-20(29(38)39)7-25(31(41)44-32(3,4)34-12-22-10-26(17-34)28(37)27(11-22)18-34)8-21(2)30(40)43-33(5,6)35-13-23-9-24(14-35)16-36(42,15-23)19-35/h20-27,42H,7-19H2,1-6H3,(H,38,39)
InChIKeyHWYDMLQEVMRNFS-UHFFFAOYSA-N
XLogP6.11
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-[2-(3-hydroxy-1-adamantyl)propan-2-yl] 5-O-(3,5,5-trimethyl-2-oxooxolan-3-yl) 2-ethyl-4-methylpentanedioate;methane
CID 159112205
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid
CID 170442801
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 161469762
2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
3-tert-butyladamantan-1-ol
CID 59863856
2-(1-adamantyl)propan-2-yl methyl carbonate
CID 118343727
[3-[2-(1-adamantyl)propan-2-yloxy]-5-hydroxy-1-adamantyl] 2-methylbutanoate
CID 58975853
2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate
CID 151906669
1-adamantylmethyl 2,2-difluoropropanoate;bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;(3-hydroxy-1-adamantyl) 2,2-difluoropropanoate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris(triphenylsulfanium);bis(tris(4-methylphenyl)sulfanium)
CID 159720488
(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate
CID 123331394

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid?
The IUPAC name of 7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid (CID 59987184) is 7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid.
What is the SMILES notation for 7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid?
The canonical SMILES for 7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid is CC(CC(CC(C)C(=O)OC(C)(C)C12CC3CC(CC(O)(C3)C1)C2)C(=O)OC(C)(C)C12CC3CC(C1)C(=O)C(C3)C2)C(=O)O.
What is the InChIKey of 7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid?
The InChIKey is HWYDMLQEVMRNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O8/c1-20(29(38)39)7-25(31(41)44-32(3,4)34-12-22-10-26(17-34)28(37)27(11-22)18-34)8-21(2)30(40)43-33(5,6)35-13-23-9-24(14-35)16-36(42,15-23)19-35/h20-27,42H,7-19H2,1-6H3,(H,38,39).
What are the key properties of 7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid?
7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid has a molecular weight of 614.82 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid is sourced from PubChem (CID 59987184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).