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

C43H66O10 — CID 22964829

IUPAC1-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
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC1CC(=O)OC1(C)C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC(C)(C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C43H66O10/c1-10-38(8,33(46)52-37(6,7)40-14-26-11-27(15-40)17-41(48,16-26)24-40)23-39(9,22-35(2,3)32(45)50-30-13-31(44)51-36(30,4)5)34(47)53-43-20-28-12-29(21-43)19-42(49,18-28)25-43/h26-30,48-49H,10-25H2,1-9H3
InChIKeyJEHGUNHUSKRJIV-UHFFFAOYSA-N
MW742.99 g/mol
LogP7.13
Rot. Bonds12

About 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

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 (PubChem CID 22964829) has the molecular formula C43H66O10 and a molecular weight of 742.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID22964829
Molecular FormulaC43H66O10
Molecular Weight742.99 g/mol
Exact Mass742.47
IUPAC Name1-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
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC1CC(=O)OC1(C)C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC(C)(C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C43H66O10/c1-10-38(8,33(46)52-37(6,7)40-14-26-11-27(15-40)17-41(48,16-26)24-40)23-39(9,22-35(2,3)32(45)50-30-13-31(44)51-36(30,4)5)34(47)53-43-20-28-12-29(21-43)19-42(49,18-28)25-43/h26-30,48-49H,10-25H2,1-9H3
InChIKeyJEHGUNHUSKRJIV-UHFFFAOYSA-N
XLogP7.13
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.99
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-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
3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20622060
1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane
CID 160911980
3-O-(3-hydroxy-1-adamantyl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1-O-(oxan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20622083
5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 157317864
1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59197519
2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
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
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 162069874
(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
1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 159164780

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC(C)(CC(C)(C)C(=O)OC1CC(=O)OC1(C)C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC(C)(C)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 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?
The InChIKey is JEHGUNHUSKRJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66O10/c1-10-38(8,33(46)52-37(6,7)40-14-26-11-27(15-40)17-41(48,16-26)24-40)23-39(9,22-35(2,3)32(45)50-30-13-31(44)51-36(30,4)5)34(47)53-43-20-28-12-29(21-43)19-42(49,18-28)25-43/h26-30,48-49H,10-25H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 742.99 g/mol, XLogP of 7.13, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22964829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).