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

C27H40O7 — CID 59969494

IUPAC(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
SMILESCCOC1CCC(C)C(C2C(=O)OC(=O)C2C(C)C(=O)OC2(CC)CC3CC2C2CCCC32)O1
InChIInChI=1S/C27H40O7/c1-5-27(13-16-12-19(27)18-9-7-8-17(16)18)34-24(28)15(4)21-22(26(30)33-25(21)29)23-14(3)10-11-20(32-23)31-6-2/h14-23H,5-13H2,1-4H3
InChIKeyIAJYTJBFGFFIMY-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.26
Rot. Bonds7

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

(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate (PubChem CID 59969494) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate.

Molecular Properties

Compound Name(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
PubChem CID59969494
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Name(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
SMILESCCOC1CCC(C)C(C2C(=O)OC(=O)C2C(C)C(=O)OC2(CC)CC3CC2C2CCCC32)O1
InChIInChI=1S/C27H40O7/c1-5-27(13-16-12-19(27)18-9-7-8-17(16)18)34-24(28)15(4)21-22(26(30)33-25(21)29)23-14(3)10-11-20(32-23)31-6-2/h14-23H,5-13H2,1-4H3
InChIKeyIAJYTJBFGFFIMY-UHFFFAOYSA-N
XLogP4.26
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate with MolForge

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Related Compounds

(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate
CID 18336221
(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
(8-Methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-cyclohexyloxyethyl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20771689
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
(1-Ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate
CID 20771722
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
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-[1-(2-hydroxyethoxy)ethyl]-2,5-dioxooxolan-3-yl]propanoate
CID 20783107
(1-Ethylcyclopentyl) 3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate
CID 21351538
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
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 23561907
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
CID 23561909
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 23561910

Frequently Asked Questions

What is the IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate?
The IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate (CID 59969494) is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate.
What is the SMILES notation for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate?
The canonical SMILES for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate is CCOC1CCC(C)C(C2C(=O)OC(=O)C2C(C)C(=O)OC2(CC)CC3CC2C2CCCC32)O1.
What is the InChIKey of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate?
The InChIKey is IAJYTJBFGFFIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O7/c1-5-27(13-16-12-19(27)18-9-7-8-17(16)18)34-24(28)15(4)21-22(26(30)33-25(21)29)23-14(3)10-11-20(32-23)31-6-2/h14-23H,5-13H2,1-4H3.
What are the key properties of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate?
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate has a molecular weight of 476.61 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate is sourced from PubChem (CID 59969494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).