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

C49H86O10 — CID 159164780

IUPAC1-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
SMILESC.C.C.C.C.C.CCC(C)(CC(C)(CC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C43H62O10.6CH4/c1-7-38(4,35(46)51-31-26-13-29-30(14-26)33(44)50-32(29)31)19-39(5,36(47)52-40(6)27-9-23-8-24(11-27)12-28(40)10-23)18-37(2,3)34(45)53-43-17-25-15-41(48,21-43)20-42(49,16-25)22-43;;;;;;/h23-32,48-49H,7-22H2,1-6H3;6*1H4
InChIKeyKKXWUFHQLJHUTF-UHFFFAOYSA-N
MW835.22 g/mol
LogP10.02
Rot. Bonds11

About 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

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 (PubChem CID 159164780) has the molecular formula C49H86O10 and a molecular weight of 835.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159164780
Molecular FormulaC49H86O10
Molecular Weight835.22 g/mol
Exact Mass834.62
IUPAC Name1-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
SMILESC.C.C.C.C.C.CCC(C)(CC(C)(CC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C43H62O10.6CH4/c1-7-38(4,35(46)51-31-26-13-29-30(14-26)33(44)50-32(29)31)19-39(5,36(47)52-40(6)27-9-23-8-24(11-27)12-28(40)10-23)18-37(2,3)34(45)53-43-17-25-15-41(48,21-43)20-42(49,16-25)22-43;;;;;;/h23-32,48-49H,7-22H2,1-6H3;6*1H4
InChIKeyKKXWUFHQLJHUTF-UHFFFAOYSA-N
XLogP10.02
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.22
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 157088497
bis(2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate);tris((3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;tris((5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate)
CID 157424393
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
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 157241948
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 91536008
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 91112831
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 123538968
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
4-butan-2-ylphenol;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;1,4-oxathian-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 162254933
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 164986973
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 160580159
bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(1-propylcyclopentyl) 2,2-dimethylbutanoate
CID 162062977

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.C.CCC(C)(CC(C)(CC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 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?
The InChIKey is KKXWUFHQLJHUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62O10.6CH4/c1-7-38(4,35(46)51-31-26-13-29-30(14-26)33(44)50-32(29)31)19-39(5,36(47)52-40(6)27-9-23-8-24(11-27)12-28(40)10-23)18-37(2,3)34(45)53-43-17-25-15-41(48,21-43)20-42(49,16-25)22-43;;;;;;/h23-32,48-49H,7-22H2,1-6H3;6*1H4.
What are the key properties of 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?
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 has a molecular weight of 835.22 g/mol, XLogP of 10.02, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159164780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).