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

C25H36O6 — CID 59969495

IUPAC(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
SMILESCCC1(OC(=O)C(C)C2C(=O)OC(=O)C2C2OCCCC2C)CC2CC1C1CCCC21
InChIInChI=1S/C25H36O6/c1-4-25(12-15-11-18(25)17-9-5-8-16(15)17)31-22(26)14(3)19-20(24(28)30-23(19)27)21-13(2)7-6-10-29-21/h13-21H,4-12H2,1-3H3
InChIKeyJCVGEAUKTNJMMK-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.90
Rot. Bonds5

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

(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate (PubChem CID 59969495) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(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-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
PubChem CID59969495
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
SMILESCCC1(OC(=O)C(C)C2C(=O)OC(=O)C2C2OCCCC2C)CC2CC1C1CCCC21
InChIInChI=1S/C25H36O6/c1-4-25(12-15-11-18(25)17-9-5-8-16(15)17)31-22(26)14(3)19-20(24(28)30-23(19)27)21-13(2)7-6-10-29-21/h13-21H,4-12H2,1-3H3
InChIKeyJCVGEAUKTNJMMK-UHFFFAOYSA-N
XLogP3.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(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-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate (CID 59969495) is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(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-(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-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate is CCC1(OC(=O)C(C)C2C(=O)OC(=O)C2C2OCCCC2C)CC2CC1C1CCCC21.
What is the InChIKey of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate?
The InChIKey is JCVGEAUKTNJMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O6/c1-4-25(12-15-11-18(25)17-9-5-8-16(15)17)31-22(26)14(3)19-20(24(28)30-23(19)27)21-13(2)7-6-10-29-21/h13-21H,4-12H2,1-3H3.
What are the key properties of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate?
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 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, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate is sourced from PubChem (CID 59969495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).