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

C28H42O6 — CID 20783106

IUPAC3-(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
SMILESCCOC1CCC(C)C(C2C(=O)OC(=O)C2C(C)C(=O)CC2(CC)CC3CC2C2CCCC32)O1
InChIInChI=1S/C28H42O6/c1-5-28(13-17-12-20(28)19-9-7-8-18(17)19)14-21(29)16(4)23-24(27(31)34-26(23)30)25-15(3)10-11-22(33-25)32-6-2/h15-20,22-25H,5-14H2,1-4H3
InChIKeyRGMSWLGCPUXMAZ-UHFFFAOYSA-N
MW474.64 g/mol
LogP4.93
Rot. Bonds8

About 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

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 (PubChem CID 20783106) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID20783106
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name3-(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
SMILESCCOC1CCC(C)C(C2C(=O)OC(=O)C2C(C)C(=O)CC2(CC)CC3CC2C2CCCC32)O1
InChIInChI=1S/C28H42O6/c1-5-28(13-17-12-20(28)19-9-7-8-18(17)19)14-21(29)16(4)23-24(27(31)34-26(23)30)25-15(3)10-11-22(33-25)32-6-2/h15-20,22-25H,5-14H2,1-4H3
InChIKeyRGMSWLGCPUXMAZ-UHFFFAOYSA-N
XLogP4.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20695919
(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
(1-Ethylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)-3-(oxan-2-yloxy)propanoate
CID 20771722
3-[4-(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione
CID 20783105
1-Ethoxyethyl 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate
CID 21351592
(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
Methyl 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-(oxan-2-yloxy)propanoate
CID 57783351
(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
Ethane;methyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 90983265
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(6-ethoxy-3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate;methane
CID 157571762
3-[4-(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-oxobutan-2-yl]-4-(3-methyloxan-2-yl)oxolane-2,5-dione;methane
CID 157707041
Diiodovanadium;ethane;methane;methyl 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 158341750

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC1CCC(C)C(C2C(=O)OC(=O)C2C(C)C(=O)CC2(CC)CC3CC2C2CCCC32)O1.
What is the InChIKey of 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?
The InChIKey is RGMSWLGCPUXMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O6/c1-5-28(13-17-12-20(28)19-9-7-8-18(17)19)14-21(29)16(4)23-24(27(31)34-26(23)30)25-15(3)10-11-22(33-25)32-6-2/h15-20,22-25H,5-14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 474.64 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20783106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).