1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one

C37H68O6 — CID 158970368

IUPAC1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESC.C.C.C.CCC(C)(CC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(=O)OC.O=C1OCC2C3CCC(C3)C12
InChIInChI=1S/C24H40O4.C9H12O2.4CH4/c1-8-23(6,20(26)27-7)15-21(2,3)19(25)28-22(4,5)24-12-16-9-17(13-24)11-18(10-16)14-24;10-9-8-6-2-1-5(3-6)7(8)4-11-9;;;;/h16-18H,8-15H2,1-7H3;5-8H,1-4H2;4*1H4
InChIKeyJNSSKRBAIAPDRK-UHFFFAOYSA-N
MW608.95 g/mol
LogP9.28
Rot. Bonds7

About 1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one

1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 158970368) has the molecular formula C37H68O6 and a molecular weight of 608.95 g/mol. Its IUPAC name is 1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one
PubChem CID158970368
Molecular FormulaC37H68O6
Molecular Weight608.95 g/mol
Exact Mass608.50
IUPAC Name1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one
SMILESC.C.C.C.CCC(C)(CC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(=O)OC.O=C1OCC2C3CCC(C3)C12
InChIInChI=1S/C24H40O4.C9H12O2.4CH4/c1-8-23(6,20(26)27-7)15-21(2,3)19(25)28-22(4,5)24-12-16-9-17(13-24)11-18(10-16)14-24;10-9-8-6-2-1-5(3-6)7(8)4-11-9;;;;/h16-18H,8-15H2,1-7H3;5-8H,1-4H2;4*1H4
InChIKeyJNSSKRBAIAPDRK-UHFFFAOYSA-N
XLogP9.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.95
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one 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

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91176528
(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 11804959
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 124787625
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 98519994
6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid
CID 20632538
bis(2-adamantyloxymethyl 2,2-dimethylbutanoate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis(methyl 2,2-dimethylbutanoate);bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)
CID 159502060
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 158269161
3-O-methyl 5-O-(2-methyl-2-adamantyl) 1-O-(3-methyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59950350
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
5-O-tert-butyl 1-O-(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20632546
6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 90740172
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of 1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one (CID 158970368) is 1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for 1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for 1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one is C.C.C.C.CCC(C)(CC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(=O)OC.O=C1OCC2C3CCC(C3)C12.
What is the InChIKey of 1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is JNSSKRBAIAPDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4.C9H12O2.4CH4/c1-8-23(6,20(26)27-7)15-21(2,3)19(25)28-22(4,5)24-12-16-9-17(13-24)11-18(10-16)14-24;10-9-8-6-2-1-5(3-6)7(8)4-11-9;;;;/h16-18H,8-15H2,1-7H3;5-8H,1-4H2;4*1H4.
What are the key properties of 1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one?
1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 608.95 g/mol, XLogP of 9.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(1-adamantyl)propan-2-yl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate;methane;4-oxatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 158970368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).