2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid

C33H52O8 — CID 59049045

IUPAC2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid
SMILESCCCC1(OC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)O)C(=O)OC2(C)CCOC(=O)C2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H52O8/c1-8-10-33(23-14-21-13-22(16-23)17-24(33)15-21)41-27(37)30(5,9-2)20-31(6,19-29(3,4)26(35)36)28(38)40-32(7)11-12-39-25(34)18-32/h21-24H,8-20H2,1-7H3,(H,35,36)
InChIKeyZWIRHPBIELKPGT-UHFFFAOYSA-N
MW576.77 g/mol
LogP6.48
Rot. Bonds12

About 2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid

2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid (PubChem CID 59049045) has the molecular formula C33H52O8 and a molecular weight of 576.77 g/mol. Its IUPAC name is 2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid.

Molecular Properties

Compound Name2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid
PubChem CID59049045
Molecular FormulaC33H52O8
Molecular Weight576.77 g/mol
Exact Mass576.37
IUPAC Name2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid
SMILESCCCC1(OC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)O)C(=O)OC2(C)CCOC(=O)C2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C33H52O8/c1-8-10-33(23-14-21-13-22(16-23)17-24(33)15-21)41-27(37)30(5,9-2)20-31(6,19-29(3,4)26(35)36)28(38)40-32(7)11-12-39-25(34)18-32/h21-24H,8-20H2,1-7H3,(H,35,36)
InChIKeyZWIRHPBIELKPGT-UHFFFAOYSA-N
XLogP6.48
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid with MolForge

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Related Compounds

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
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
7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 59945044
1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate
CID 22895702
(2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate
CID 20710372
5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
CID 20675711
2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid
CID 20591741
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953
5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
CID 20675708
4-(3-carboxy-2,2,3-trimethylbutanoyl)oxy-2,2,3,3-tetramethyl-4-oxobutanoic acid;hydron;methane;1-O-(2-methyl-2-adamantyl) 4-O-(4-methyl-2-oxooxan-4-yl) 2,2,3,3-tetramethylbutanedioate;2-methylideneadamantane;4-methylideneoxan-2-one;bis(2,2,3,3-tetramethylbutanedioic acid);bis(2,2,3,3-tetramethyl-4-[(2-methyl-2-adamantyl)oxy]-4-oxobutanoic acid);hydrate
CID 160953720
1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59083544
1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 20710374

Frequently Asked Questions

What is the IUPAC name of 2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid?
The IUPAC name of 2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid (CID 59049045) is 2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid.
What is the SMILES notation for 2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid?
The canonical SMILES for 2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid is CCCC1(OC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)O)C(=O)OC2(C)CCOC(=O)C2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid?
The InChIKey is ZWIRHPBIELKPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O8/c1-8-10-33(23-14-21-13-22(16-23)17-24(33)15-21)41-27(37)30(5,9-2)20-31(6,19-29(3,4)26(35)36)28(38)40-32(7)11-12-39-25(34)18-32/h21-24H,8-20H2,1-7H3,(H,35,36).
What are the key properties of 2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid?
2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid has a molecular weight of 576.77 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid is sourced from PubChem (CID 59049045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).