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

C25H34O6 — CID 59083539

IUPAC(2-methyl-4-oxopentan-2-yl) 9-methyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(=O)CC(C)(C)OC(=O)C1CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3C)C21
InChIInChI=1S/C25H34O6/c1-10(26)9-25(4,5)31-23(28)16-7-13-6-15(16)21-17-8-14(20(13)21)11(2)18(17)19-12(3)22(27)30-24(19)29/h11-21H,6-9H2,1-5H3
InChIKeyAOSAJRFNDYUDIS-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.41
Rot. Bonds5

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

(2-methyl-4-oxopentan-2-yl) 9-methyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 59083539) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is (2-methyl-4-oxopentan-2-yl) 9-methyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name(2-methyl-4-oxopentan-2-yl) 9-methyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID59083539
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name(2-methyl-4-oxopentan-2-yl) 9-methyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(=O)CC(C)(C)OC(=O)C1CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3C)C21
InChIInChI=1S/C25H34O6/c1-10(26)9-25(4,5)31-23(28)16-7-13-6-15(16)21-17-8-14(20(13)21)11(2)18(17)19-12(3)22(27)30-24(19)29/h11-21H,6-9H2,1-5H3
InChIKeyAOSAJRFNDYUDIS-UHFFFAOYSA-N
XLogP3.41
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 18336353
5-[6-(hydroxymethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 58763824
5-[4-[6-(2-hydroxyethoxycarbonyl)-3-[4-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-3-methoxycarbonyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 21354955
6-[4-[3-[4-[5-(1-hydroperoxy-3-hydroxypropyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20764971
[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl] 6-methyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18684359
8-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 21356932
ethane;2-hydroxyethyl 5-[6-(hydroxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate;methane
CID 158782609
tert-butyl 5-methyl-6-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 20726498
6-[6-carboxy-3-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid;methane
CID 161221315
6-[6-carboxy-3-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-5-(4-methyl-2,5-dioxooxolan-3-yl)-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid;5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5,6-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5,6-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2,3-dicarboxylic acid;5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid;propane
CID 159954237
5-[6-(dimethoxymethyl)-3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 20707341
tert-butyl 5-methyl-6-(2-methyl-3,5-dioxocyclopentyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 58669327

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxopentan-2-yl) 9-methyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of (2-methyl-4-oxopentan-2-yl) 9-methyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 59083539) is (2-methyl-4-oxopentan-2-yl) 9-methyl-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-methyl-4-oxopentan-2-yl) 9-methyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for (2-methyl-4-oxopentan-2-yl) 9-methyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC(=O)CC(C)(C)OC(=O)C1CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3C)C21.
What is the InChIKey of (2-methyl-4-oxopentan-2-yl) 9-methyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is AOSAJRFNDYUDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O6/c1-10(26)9-25(4,5)31-23(28)16-7-13-6-15(16)21-17-8-14(20(13)21)11(2)18(17)19-12(3)22(27)30-24(19)29/h11-21H,6-9H2,1-5H3.
What are the key properties of (2-methyl-4-oxopentan-2-yl) 9-methyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
(2-methyl-4-oxopentan-2-yl) 9-methyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 430.54 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxopentan-2-yl) 9-methyl-10-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 59083539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).