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

C26H38O6 — CID 23561909

IUPAC(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
SMILESCCC1(OC(=O)C(C)CC2C(=O)OC(=O)C2C2OCCCC2C)CC2CC1C1CCCC21
InChIInChI=1S/C26H38O6/c1-4-26(13-16-12-20(26)18-9-5-8-17(16)18)32-23(27)15(3)11-19-21(25(29)31-24(19)28)22-14(2)7-6-10-30-22/h14-22H,4-13H2,1-3H3
InChIKeyMKPZMOGZTZXNOM-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.29
Rot. Bonds6

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

(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate (PubChem CID 23561909) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-[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-methyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
PubChem CID23561909
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate
SMILESCCC1(OC(=O)C(C)CC2C(=O)OC(=O)C2C2OCCCC2C)CC2CC1C1CCCC21
InChIInChI=1S/C26H38O6/c1-4-26(13-16-12-20(26)18-9-5-8-17(16)18)32-23(27)15(3)11-19-21(25(29)31-24(19)28)22-14(2)7-6-10-30-22/h14-22H,4-13H2,1-3H3
InChIKeyMKPZMOGZTZXNOM-UHFFFAOYSA-N
XLogP4.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.29
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-methyl-3-[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-methyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate (CID 23561909) is (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-[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-methyl-3-[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-methyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate is CCC1(OC(=O)C(C)CC2C(=O)OC(=O)C2C2OCCCC2C)CC2CC1C1CCCC21.
What is the InChIKey of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate?
The InChIKey is MKPZMOGZTZXNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-4-26(13-16-12-20(26)18-9-5-8-17(16)18)32-23(27)15(3)11-19-21(25(29)31-24(19)28)22-14(2)7-6-10-30-22/h14-22H,4-13H2,1-3H3.
What are the key properties of (8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate?
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate has a molecular weight of 446.58 g/mol, XLogP of 4.29, 6 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-methyl-3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]propanoate is sourced from PubChem (CID 23561909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).