(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate

C27H40O6 — CID 20771689

IUPAC(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate
SMILESCC(OC1CCCCC1)C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)CC2CC1C1CCCC21
InChIInChI=1S/C27H40O6/c1-15(31-17-9-6-5-7-10-17)21-22(24(29)32-23(21)28)26(2,3)25(30)33-27(4)14-16-13-20(27)19-12-8-11-18(16)19/h15-22H,5-14H2,1-4H3
InChIKeyOBXZGARSIFJNRV-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.82
Rot. Bonds6

About (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate

(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate (PubChem CID 20771689) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate
PubChem CID20771689
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate
SMILESCC(OC1CCCCC1)C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)CC2CC1C1CCCC21
InChIInChI=1S/C27H40O6/c1-15(31-17-9-6-5-7-10-17)21-22(24(29)32-23(21)28)26(2,3)25(30)33-27(4)14-16-13-20(27)19-12-8-11-18(16)19/h15-22H,5-14H2,1-4H3
InChIKeyOBXZGARSIFJNRV-UHFFFAOYSA-N
XLogP4.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20632556
3-[1-[3-(8-Hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propoxy]propyl]-4-methyloxolane-2,5-dione
CID 20754269
(8-Methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
CID 20771687
(2-Methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate
CID 20771688
1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate
CID 20771691
4-O-(2,2-dimethyl-5-oxooxolan-3-yl) 1-O-(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[2,5-dioxo-4-[2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)propan-2-yl]oxolan-3-yl]-2,3-dimethylbutanedioate
CID 20771694
1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 4-O-(1-ethoxyethyl) 3-[2,5-dioxo-4-[1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate
CID 20771697
8-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 9-O-(1-ethylcyclopentyl) 3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 20771728
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate
CID 20783107
8-O-(2-ethyl-2-bicyclo[2.2.1]heptanyl) 9-O-(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 21351567
1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 23391423
2-[4-[1-[(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]-2-methyl-1-oxopropan-2-yl]-2,5-dioxooxolan-3-yl]-2-methylpropanoic acid
CID 23400825

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
The IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate (CID 20771689) is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate.
What is the SMILES notation for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
The canonical SMILES for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate is CC(OC1CCCCC1)C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)CC2CC1C1CCCC21.
What is the InChIKey of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
The InChIKey is OBXZGARSIFJNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O6/c1-15(31-17-9-6-5-7-10-17)21-22(24(29)32-23(21)28)26(2,3)25(30)33-27(4)14-16-13-20(27)19-12-8-11-18(16)19/h15-22H,5-14H2,1-4H3.
What are the key properties of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate has a molecular weight of 460.61 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate is sourced from PubChem (CID 20771689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).