(2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate

C41H58O9 — CID 20625867

IUPAC(2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate
SMILESCC1C(=O)OC(=O)C1CC(C)(CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C41H58O9/c1-22-32(35(44)48-34(22)43)20-39(3,37(46)50-41(5)29-15-25-10-26(17-29)18-30(41)16-25)21-38(2)19-31(47-36(38)45)7-6-8-33(42)49-40(4)27-11-23-9-24(13-27)14-28(40)12-23/h22-32H,6-21H2,1-5H3
InChIKeyZQXWJJPBYQIYKN-UHFFFAOYSA-N
MW694.91 g/mol
LogP7.12
Rot. Bonds11

About (2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate

(2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate (PubChem CID 20625867) has the molecular formula C41H58O9 and a molecular weight of 694.91 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate
PubChem CID20625867
Molecular FormulaC41H58O9
Molecular Weight694.91 g/mol
Exact Mass694.41
IUPAC Name(2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate
SMILESCC1C(=O)OC(=O)C1CC(C)(CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C41H58O9/c1-22-32(35(44)48-34(22)43)20-39(3,37(46)50-41(5)29-15-25-10-26(17-29)18-30(41)16-25)21-38(2)19-31(47-36(38)45)7-6-8-33(42)49-40(4)27-11-23-9-24(13-27)14-28(40)12-23/h22-32H,6-21H2,1-5H3
InChIKeyZQXWJJPBYQIYKN-UHFFFAOYSA-N
XLogP7.12
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.91
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

(2-Methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20611896
(2-Methyl-2-adamantyl) 2-[4-[3-(6-methoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
CID 20611897
(2-Methyl-2-adamantyl) 2-methyl-2-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate
CID 20625865
(2-Methyl-2-adamantyl) 2-methyl-2-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate
CID 20625866
(2-Methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate
CID 20625868
(2-Methyl-2-adamantyl) 4-[4-methyl-4-[[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]methyl]-5-oxooxolan-2-yl]butanoate
CID 20625869
(2-Methyl-2-adamantyl) 4-[4-methyl-4-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-5-oxooxolan-2-yl]butanoate
CID 20625870
5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20632527
5-O-tert-butyl 1-O-(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20632546
5-O-(2-methyl-2-adamantyl) 1-O-(4-methyl-2-oxooxan-4-yl) 3-O-(3-oxocyclohexyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
CID 20675713
1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3,5-trimethylheptane-1,3,5-tricarboxylate
CID 20675715
1-O-tert-butyl 5-O-(2-methyl-2-adamantyl) 3-O-(3-oxocyclohexyl) 1,3-dimethylheptane-1,3,5-tricarboxylate
CID 20675716

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate?
The IUPAC name of (2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate (CID 20625867) is (2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate is CC1C(=O)OC(=O)C1CC(C)(CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate?
The InChIKey is ZQXWJJPBYQIYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58O9/c1-22-32(35(44)48-34(22)43)20-39(3,37(46)50-41(5)29-15-25-10-26(17-29)18-30(41)16-25)21-38(2)19-31(47-36(38)45)7-6-8-33(42)49-40(4)27-11-23-9-24(13-27)14-28(40)12-23/h22-32H,6-21H2,1-5H3.
What are the key properties of (2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate?
(2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate has a molecular weight of 694.91 g/mol, XLogP of 7.12, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-methyl-2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]-3-[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]propanoate is sourced from PubChem (CID 20625867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).