6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C26H42O8 — CID 90740172

IUPAC6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCC12CC3CC(OC1=O)C2C3.CCC(C)(CC(C)(CC(C)(C)C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C17H30O6.C9H12O2/c1-9-16(4,13(19)22-7)11-17(5,14(20)23-8)10-15(2,3)12(18)21-6;1-9-4-5-2-6(9)7(3-5)11-8(9)10/h9-11H2,1-8H3;5-7H,2-4H2,1H3
InChIKeyKEDTUQKBQBVOPI-UHFFFAOYSA-N
MW482.61 g/mol
LogP4.08
Rot. Bonds8

About 6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 90740172) has the molecular formula C26H42O8 and a molecular weight of 482.61 g/mol. Its IUPAC name is 6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID90740172
Molecular FormulaC26H42O8
Molecular Weight482.61 g/mol
Exact Mass482.29
IUPAC Name6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCC12CC3CC(OC1=O)C2C3.CCC(C)(CC(C)(CC(C)(C)C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C17H30O6.C9H12O2/c1-9-16(4,13(19)22-7)11-17(5,14(20)23-8)10-15(2,3)12(18)21-6;1-9-4-5-2-6(9)7(3-5)11-8(9)10/h9-11H2,1-8H3;5-7H,2-4H2,1H3
InChIKeyKEDTUQKBQBVOPI-UHFFFAOYSA-N
XLogP4.08
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 161072329
1-O-(1-adamantyl) 5-O-methyl 2-[(4-chloro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-2,4,4-trimethylpentanedioate;methane
CID 157090597
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
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 23572043
2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid
CID 54366588
2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060
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
(7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate
CID 123377136
1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59083544
decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 130232997
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4-diethyl-2,4-dimethylpentanedioate
CID 145333560

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 90740172) is 6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CC12CC3CC(OC1=O)C2C3.CCC(C)(CC(C)(CC(C)(C)C(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of 6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is KEDTUQKBQBVOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6.C9H12O2/c1-9-16(4,13(19)22-7)11-17(5,14(20)23-8)10-15(2,3)12(18)21-6;1-9-4-5-2-6(9)7(3-5)11-8(9)10/h9-11H2,1-8H3;5-7H,2-4H2,1H3.
What are the key properties of 6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 482.61 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one;trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 90740172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).