2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid

C31H48O7 — CID 20591741

IUPAC2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CCCC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H48O7/c1-7-29(4,27(36)38-31(6)21-12-19-11-20(14-21)15-22(31)13-19)18-30(5,17-28(2,3)25(33)34)26(35)37-24-10-8-9-23(32)16-24/h19-22,24H,7-18H2,1-6H3,(H,33,34)
InChIKeyRNUAFCYLWGLMOL-UHFFFAOYSA-N
MW532.72 g/mol
LogP6.11
Rot. Bonds10

About 2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid

2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid (PubChem CID 20591741) has the molecular formula C31H48O7 and a molecular weight of 532.72 g/mol. Its IUPAC name is 2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid.

Molecular Properties

Compound Name2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid
PubChem CID20591741
Molecular FormulaC31H48O7
Molecular Weight532.72 g/mol
Exact Mass532.34
IUPAC Name2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CCCC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H48O7/c1-7-29(4,27(36)38-31(6)21-12-19-11-20(14-21)15-22(31)13-19)18-30(5,17-28(2,3)25(33)34)26(35)37-24-10-8-9-23(32)16-24/h19-22,24H,7-18H2,1-6H3,(H,33,34)
InChIKeyRNUAFCYLWGLMOL-UHFFFAOYSA-N
XLogP6.11
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid?
The IUPAC name of 2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid (CID 20591741) is 2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid.
What is the SMILES notation for 2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid?
The canonical SMILES for 2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid is CCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)OC1CCCC(=O)C1)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid?
The InChIKey is RNUAFCYLWGLMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O7/c1-7-29(4,27(36)38-31(6)21-12-19-11-20(14-21)15-22(31)13-19)18-30(5,17-28(2,3)25(33)34)26(35)37-24-10-8-9-23(32)16-24/h19-22,24H,7-18H2,1-6H3,(H,33,34).
What are the key properties of 2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid?
2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid has a molecular weight of 532.72 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid is sourced from PubChem (CID 20591741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).