1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate

C27H38O6 — CID 20820796

IUPAC1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H38O6/c1-4-16(25(29)33-27(3)18-7-14-6-15(9-18)10-19(27)8-14)5-13(2)24(28)31-22-17-11-20-21(12-17)26(30)32-23(20)22/h13-23H,4-12H2,1-3H3
InChIKeyZQTJWHMWGGUTEQ-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.29
Rot. Bonds7

About 1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate

1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate (PubChem CID 20820796) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate.

Molecular Properties

Compound Name1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate
PubChem CID20820796
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate
SMILESCCC(CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H38O6/c1-4-16(25(29)33-27(3)18-7-14-6-15(9-18)10-19(27)8-14)5-13(2)24(28)31-22-17-11-20-21(12-17)26(30)32-23(20)22/h13-23H,4-12H2,1-3H3
InChIKeyZQTJWHMWGGUTEQ-UHFFFAOYSA-N
XLogP4.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.29
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-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate with MolForge

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Launch Full Analysis

Related Compounds

boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 158813455
(3-hydroxy-1-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate
CID 90731395
methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-[(2-hydroxyphenyl)carbamoyl]-2-methylhexanoate
CID 158925624
(2-ethyl-2-adamantyl) prop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) prop-2-enoate
CID 159781749
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
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
(2-methyl-6-oxo-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 160553132
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
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 163686793
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
4-ethylphenol;(1-methylcyclopentyl) 4-ethylbenzoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanoate
CID 159474035

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate?
The IUPAC name of 1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate (CID 20820796) is 1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate.
What is the SMILES notation for 1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate?
The canonical SMILES for 1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate is CCC(CC(C)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate?
The InChIKey is ZQTJWHMWGGUTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O6/c1-4-16(25(29)33-27(3)18-7-14-6-15(9-18)10-19(27)8-14)5-13(2)24(28)31-22-17-11-20-21(12-17)26(30)32-23(20)22/h13-23H,4-12H2,1-3H3.
What are the key properties of 1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate?
1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate has a molecular weight of 458.60 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-4-methylpentanedioate is sourced from PubChem (CID 20820796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).