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

C32H60O7 — CID 159112205

IUPAC1-O-[2-(3-hydroxy-1-adamantyl)propan-2-yl] 5-O-(3,5,5-trimethyl-2-oxooxolan-3-yl) 2-ethyl-4-methylpentanedioate;methane
SMILESC.C.C.C.CCC(CC(C)C(=O)OC1(C)CC(C)(C)OC1=O)C(=O)OC(C)(C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C28H44O7.4CH4/c1-8-20(9-17(2)21(29)34-26(7)15-24(3,4)35-23(26)31)22(30)33-25(5,6)27-11-18-10-19(12-27)14-28(32,13-18)16-27;;;;/h17-20,32H,8-16H2,1-7H3;4*1H4
InChIKeyKEQFZFQBAYUKNE-UHFFFAOYSA-N
MW556.83 g/mol
LogP7.26
Rot. Bonds8

About 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

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 (PubChem CID 159112205) has the molecular formula C32H60O7 and a molecular weight of 556.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-O-[2-(3-hydroxy-1-adamantyl)propan-2-yl] 5-O-(3,5,5-trimethyl-2-oxooxolan-3-yl) 2-ethyl-4-methylpentanedioate;methane
PubChem CID159112205
Molecular FormulaC32H60O7
Molecular Weight556.83 g/mol
Exact Mass556.43
IUPAC Name1-O-[2-(3-hydroxy-1-adamantyl)propan-2-yl] 5-O-(3,5,5-trimethyl-2-oxooxolan-3-yl) 2-ethyl-4-methylpentanedioate;methane
SMILESC.C.C.C.CCC(CC(C)C(=O)OC1(C)CC(C)(C)OC1=O)C(=O)OC(C)(C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C28H44O7.4CH4/c1-8-20(9-17(2)21(29)34-26(7)15-24(3,4)35-23(26)31)22(30)33-25(5,6)27-11-18-10-19(12-27)14-28(32,13-18)16-27;;;;/h17-20,32H,8-16H2,1-7H3;4*1H4
InChIKeyKEQFZFQBAYUKNE-UHFFFAOYSA-N
XLogP7.26
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.83
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 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

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
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
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
1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 5-O-[2-(3-hydroxy-1-adamantyl)propan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 22964829
[3-[2-(1-adamantyl)propan-2-yloxy]-5-hydroxy-1-adamantyl] 2-methylbutanoate
CID 58975853
2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 158585360
3-tert-butyladamantan-1-ol
CID 59863856
1-O-(3-hydroxy-1-adamantyl) 5-O-(2-oxooxolan-3-yl) 4-[2-ethyl-4-(2-methyl-2-adamantyl)-3-oxobutyl]-2-methylpentanedioate
CID 164708126
3-O-(3-hydroxy-1-adamantyl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1-O-(2,2,3-trimethyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20622081
7-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 59087343
(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.CCC(CC(C)C(=O)OC1(C)CC(C)(C)OC1=O)C(=O)OC(C)(C)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 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?
The InChIKey is KEQFZFQBAYUKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O7.4CH4/c1-8-20(9-17(2)21(29)34-26(7)15-24(3,4)35-23(26)31)22(30)33-25(5,6)27-11-18-10-19(12-27)14-28(32,13-18)16-27;;;;/h17-20,32H,8-16H2,1-7H3;4*1H4.
What are the key properties of 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?
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 has a molecular weight of 556.83 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159112205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).