(2-methyl-2-adamantyl) 2-methyl-2-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate

C37H56O6 — CID 20625866

IUPAC(2-methyl-2-adamantyl) 2-methyl-2-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate
SMILESCCC(C)(CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C37H56O6/c1-6-34(2,33(40)43-37(5)28-16-24-11-25(18-28)19-29(37)17-24)21-35(3)20-30(41-32(35)39)8-7-9-31(38)42-36(4)26-12-22-10-23(14-26)15-27(36)13-22/h22-30H,6-21H2,1-5H3
InChIKeyGGPNMTLBLBBRNZ-UHFFFAOYSA-N
MW596.85 g/mol
LogP7.80
Rot. Bonds10

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

(2-methyl-2-adamantyl) 2-methyl-2-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate (PubChem CID 20625866) has the molecular formula C37H56O6 and a molecular weight of 596.85 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-methyl-2-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-methyl-2-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate
PubChem CID20625866
Molecular FormulaC37H56O6
Molecular Weight596.85 g/mol
Exact Mass596.41
IUPAC Name(2-methyl-2-adamantyl) 2-methyl-2-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate
SMILESCCC(C)(CC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C37H56O6/c1-6-34(2,33(40)43-37(5)28-16-24-11-25(18-28)19-29(37)17-24)21-35(3)20-30(41-32(35)39)8-7-9-31(38)42-36(4)26-12-22-10-23(14-26)15-27(36)13-22/h22-30H,6-21H2,1-5H3
InChIKeyGGPNMTLBLBBRNZ-UHFFFAOYSA-N
XLogP7.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

(2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate
CID 20710372
1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59083544
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953
bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58520271
(2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(2-oxopyrrolidin-1-yl)pentanoate
CID 20710380
(2-methyl-2-adamantyl) 4-methoxybutanoate
CID 20625874
3-O-methyl 5-O-(2-methyl-2-adamantyl) 1-O-(3-methyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59950350
1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 20710374
1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate
CID 21136848
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 23572043
(2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate
CID 148630811
(2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate
CID 59547577

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-methyl-2-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate?
The IUPAC name of (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) is (2-methyl-2-adamantyl) 2-methyl-2-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-methyl-2-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-methyl-2-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate is CCC(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-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate?
The InChIKey is GGPNMTLBLBBRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O6/c1-6-34(2,33(40)43-37(5)28-16-24-11-25(18-28)19-29(37)17-24)21-35(3)20-30(41-32(35)39)8-7-9-31(38)42-36(4)26-12-22-10-23(14-26)15-27(36)13-22/h22-30H,6-21H2,1-5H3.
What are the key properties of (2-methyl-2-adamantyl) 2-methyl-2-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate?
(2-methyl-2-adamantyl) 2-methyl-2-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate has a molecular weight of 596.85 g/mol, XLogP of 7.80, 10 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-methyl-2-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate is sourced from PubChem (CID 20625866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).