(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate

C25H36O6 — CID 20771687

IUPAC(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
SMILESCC1CCCOC1C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)CC2CC1C1CCCC21
InChIInChI=1S/C25H36O6/c1-13-7-6-10-29-20(13)18-19(22(27)30-21(18)26)24(2,3)23(28)31-25(4)12-14-11-17(25)16-9-5-8-15(14)16/h13-20H,5-12H2,1-4H3
InChIKeyBNUKBKCEYHCGAR-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.90
Rot. Bonds4

About (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate

(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate (PubChem CID 20771687) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate.

Molecular Properties

Compound Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
PubChem CID20771687
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
SMILESCC1CCCOC1C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)CC2CC1C1CCCC21
InChIInChI=1S/C25H36O6/c1-13-7-6-10-29-20(13)18-19(22(27)30-21(18)26)24(2,3)23(28)31-25(4)12-14-11-17(25)16-9-5-8-15(14)16/h13-20H,5-12H2,1-4H3
InChIKeyBNUKBKCEYHCGAR-UHFFFAOYSA-N
XLogP3.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.90
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

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CID 20632556
(2-Methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate
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(8-Methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate
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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
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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
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CID 20783105
3-(6-Ethoxy-3-methyloxan-2-yl)-4-[4-(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]oxolane-2,5-dione
CID 20783106
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CID 20783107

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate?
The IUPAC name of (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) is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate.
What is the SMILES notation for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate?
The canonical SMILES for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate is CC1CCCOC1C1C(=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-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate?
The InChIKey is BNUKBKCEYHCGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O6/c1-13-7-6-10-29-20(13)18-19(22(27)30-21(18)26)24(2,3)23(28)31-25(4)12-14-11-17(25)16-9-5-8-15(14)16/h13-20H,5-12H2,1-4H3.
What are the key properties of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate?
(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate has a molecular weight of 432.56 g/mol, XLogP of 3.90, 4 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-methyl-2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate is sourced from PubChem (CID 20771687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).