[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C26H36O7 — CID 20757973

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(=O)OC(=O)C1C1C(C)C2CC1C1C2C2CC1C(C)(C(=O)OCC(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H36O7/c1-11-14-8-15(18(11)19-12(2)22(28)32-23(19)29)21-16-7-13(20(14)21)9-26(16,6)24(30)31-10-17(27)33-25(3,4)5/h11-16,18-21H,7-10H2,1-6H3
InChIKeyJJFIDMYMHCOUQG-UHFFFAOYSA-N
MW460.57 g/mol
LogP3.39
Rot. Bonds4

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 20757973) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID20757973
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(=O)OC(=O)C1C1C(C)C2CC1C1C2C2CC1C(C)(C(=O)OCC(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H36O7/c1-11-14-8-15(18(11)19-12(2)22(28)32-23(19)29)21-16-7-13(20(14)21)9-26(16,6)24(30)31-10-17(27)33-25(3,4)5/h11-16,18-21H,7-10H2,1-6H3
InChIKeyJJFIDMYMHCOUQG-UHFFFAOYSA-N
XLogP3.39
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 20757973) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C(=O)OC(=O)C1C1C(C)C2CC1C1C2C2CC1C(C)(C(=O)OCC(=O)OC(C)(C)C)C2.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is JJFIDMYMHCOUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O7/c1-11-14-8-15(18(11)19-12(2)22(28)32-23(19)29)21-16-7-13(20(14)21)9-26(16,6)24(30)31-10-17(27)33-25(3,4)5/h11-16,18-21H,7-10H2,1-6H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 460.57 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4,9-dimethyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 20757973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).