(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

C28H42O7 — CID 23561910

IUPAC(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
SMILESCCOC1CCC(C)C(C2C(=O)OC(=O)C2CC(C)C(=O)OC2(CC)CC3CC2C2CCCC32)O1
InChIInChI=1S/C28H42O7/c1-5-28(14-17-13-21(28)19-9-7-8-18(17)19)35-25(29)16(4)12-20-23(27(31)34-26(20)30)24-15(3)10-11-22(33-24)32-6-2/h15-24H,5-14H2,1-4H3
InChIKeyZMAJTXJVOSURFP-UHFFFAOYSA-N
MW490.64 g/mol
LogP4.65
Rot. Bonds8

About (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

(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 (PubChem CID 23561910) has the molecular formula C28H42O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23561910
Molecular FormulaC28H42O7
Molecular Weight490.64 g/mol
Exact Mass490.29
IUPAC Name(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
SMILESCCOC1CCC(C)C(C2C(=O)OC(=O)C2CC(C)C(=O)OC2(CC)CC3CC2C2CCCC32)O1
InChIInChI=1S/C28H42O7/c1-5-28(14-17-13-21(28)19-9-7-8-18(17)19)35-25(29)16(4)12-20-23(27(31)34-26(20)30)24-15(3)10-11-22(33-24)32-6-2/h15-24H,5-14H2,1-4H3
InChIKeyZMAJTXJVOSURFP-UHFFFAOYSA-N
XLogP4.65
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.65
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) 3-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate 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
(1-Ethylcyclopentyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate
CID 21351585
(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-Methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(1-butoxyethyl)-2,5-dioxooxolan-3-yl]propanoate
CID 23561912
(4-Ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethyl 2,5-diethyloxolane-3-carboxylate
CID 57783355
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl)oxymethyl 2,5-diethyloxolane-3-carboxylate
CID 57783376

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC1CCC(C)C(C2C(=O)OC(=O)C2CC(C)C(=O)OC2(CC)CC3CC2C2CCCC32)O1.
What is the InChIKey of (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?
The InChIKey is ZMAJTXJVOSURFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O7/c1-5-28(14-17-13-21(28)19-9-7-8-18(17)19)35-25(29)16(4)12-20-23(27(31)34-26(20)30)24-15(3)10-11-22(33-24)32-6-2/h15-24H,5-14H2,1-4H3.
What are the key properties of (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?
(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 has a molecular weight of 490.64 g/mol, XLogP of 4.65, 8 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) 3-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate is sourced from PubChem (CID 23561910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).