(2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate

C31H44O6 — CID 21301994

IUPAC(2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate
SMILESCC1CC2C3CCC(C3)C2OC1C1C(=O)OC(=O)C1CC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H44O6/c1-15-7-22-18-5-6-19(13-18)26(22)35-25(15)24-23(27(32)36-28(24)33)14-30(2,3)29(34)37-31(4)20-9-16-8-17(11-20)12-21(31)10-16/h15-26H,5-14H2,1-4H3
InChIKeyRHAPMVAGDARNFL-UHFFFAOYSA-N
MW512.69 g/mol
LogP5.32
Rot. Bonds5

About (2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate

(2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate (PubChem CID 21301994) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate
PubChem CID21301994
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name(2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate
SMILESCC1CC2C3CCC(C3)C2OC1C1C(=O)OC(=O)C1CC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H44O6/c1-15-7-22-18-5-6-19(13-18)26(22)35-25(15)24-23(27(32)36-28(24)33)14-30(2,3)29(34)37-31(4)20-9-16-8-17(11-20)12-21(31)10-16/h15-26H,5-14H2,1-4H3
InChIKeyRHAPMVAGDARNFL-UHFFFAOYSA-N
XLogP5.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate with MolForge

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Related Compounds

Tricyclo[4.4.0.0(3,8)]decane-4,10-diol, bis(1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-4-ylcarboxylate)-
CID 583809
(2-Methyl-2-adamantyl) 2-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-2-(3-methyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 20745619
Tert-butyl 5-[4-[1-[2-(1-adamantyl)ethoxy]ethyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 20745622
(2-Methyl-2-adamantyl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20771685
(2-Methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2-methylpropanoate
CID 20771688
1-O-(2-methyl-2-adamantyl) 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2,3,3-trimethylbutanedioate
CID 20771690
1-O-(3-hydroxy-1-adamantyl) 4-O-(2-methyl-2-adamantyl) 3-[2,5-dioxo-4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethyl]oxolan-3-yl]-2,2,3-trimethylbutanedioate
CID 20771691
Methyl 2-methyl-2-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-4-(3'-methyl-2'-oxospiro[adamantane-2,5'-oxolane]-3'-yl)butanoate
CID 22982302
(2-Methyl-2-adamantyl) 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
CID 23531139
(2-Methyl-2-adamantyl) 2,2-dimethyl-3-[3-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]-2-bicyclo[2.2.1]heptanyl]propanoate
CID 23561894
(2-Methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23561900
(2-Methyl-2-adamantyl) 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 57530850

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate?
The IUPAC name of (2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate (CID 21301994) is (2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate is CC1CC2C3CCC(C3)C2OC1C1C(=O)OC(=O)C1CC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate?
The InChIKey is RHAPMVAGDARNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O6/c1-15-7-22-18-5-6-19(13-18)26(22)35-25(15)24-23(27(32)36-28(24)33)14-30(2,3)29(34)37-31(4)20-9-16-8-17(11-20)12-21(31)10-16/h15-26H,5-14H2,1-4H3.
What are the key properties of (2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate?
(2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate has a molecular weight of 512.69 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2,2-dimethyl-3-[4-(5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-2,5-dioxooxolan-3-yl]propanoate is sourced from PubChem (CID 21301994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).