(2-methyl-2-adamantyl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate

C31H44O6 — CID 20771685

IUPAC(2-methyl-2-adamantyl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
SMILESCC(OC12CC3CC(CC(C3)C1)C2)C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H44O6/c1-16(36-31-13-19-6-20(14-31)8-21(7-19)15-31)24-25(27(33)35-26(24)32)29(2,3)28(34)37-30(4)22-9-17-5-18(11-22)12-23(30)10-17/h16-25H,5-15H2,1-4H3
InChIKeyMNCAYIMNYOBJKC-UHFFFAOYSA-N
MW512.69 g/mol
LogP5.46
Rot. Bonds6

About (2-methyl-2-adamantyl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate

(2-methyl-2-adamantyl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate (PubChem CID 20771685) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
PubChem CID20771685
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name(2-methyl-2-adamantyl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
SMILESCC(OC12CC3CC(CC(C3)C1)C2)C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H44O6/c1-16(36-31-13-19-6-20(14-31)8-21(7-19)15-31)24-25(27(33)35-26(24)32)29(2,3)28(34)37-30(4)22-9-17-5-18(11-22)12-23(30)10-17/h16-25H,5-15H2,1-4H3
InChIKeyMNCAYIMNYOBJKC-UHFFFAOYSA-N
XLogP5.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.46
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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Related Compounds

[(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate
CID 44584722
methyl (1R,2R,4S,9S,10R,13R,14R)-2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
CID 10645030
methyl (1R,2R,4S,9S,10R,13R,14R)-2-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
CID 15818336
(2-Methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)ethyl]oxolan-3-yl]-2-methylpropanoate
CID 23518201
(2-Methyl-2-adamantyl) 2-[2,5-dioxo-4-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentoxy]ethyl]oxolan-3-yl]-2-methylpropanoate
CID 145852326
methyl (1R,2R,9S,13R,14R)-2-acetyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
CID 162850673
1-O-(2-butyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 20591743
(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) 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
(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-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

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
The IUPAC name of (2-methyl-2-adamantyl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate (CID 20771685) is (2-methyl-2-adamantyl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate is CC(OC12CC3CC(CC(C3)C1)C2)C1C(=O)OC(=O)C1C(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
The InChIKey is MNCAYIMNYOBJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O6/c1-16(36-31-13-19-6-20(14-31)8-21(7-19)15-31)24-25(27(33)35-26(24)32)29(2,3)28(34)37-30(4)22-9-17-5-18(11-22)12-23(30)10-17/h16-25H,5-15H2,1-4H3.
What are the key properties of (2-methyl-2-adamantyl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
(2-methyl-2-adamantyl) 2-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate has a molecular weight of 512.69 g/mol, XLogP of 5.46, 6 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-[4-[1-(1-adamantyloxy)ethyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate is sourced from PubChem (CID 20771685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).