6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid

C28H46O7 — CID 22986498

IUPAC6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
SMILESCCC(CC(CC(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC(CC)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C28H46O7/c1-7-20(11-21(9-17(3)23(29)30)25(32)35-26(4,5)6)24(31)34-22(8-2)27-12-18-10-19(13-27)15-28(33,14-18)16-27/h17-22,33H,7-16H2,1-6H3,(H,29,30)
InChIKeyXKHFGINVBPBNRY-UHFFFAOYSA-N
MW494.67 g/mol
LogP5.12
Rot. Bonds11

About 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid

6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid (PubChem CID 22986498) has the molecular formula C28H46O7 and a molecular weight of 494.67 g/mol. Its IUPAC name is 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid.

Molecular Properties

Compound Name6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
PubChem CID22986498
Molecular FormulaC28H46O7
Molecular Weight494.67 g/mol
Exact Mass494.32
IUPAC Name6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
SMILESCCC(CC(CC(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC(CC)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C28H46O7/c1-7-20(11-21(9-17(3)23(29)30)25(32)35-26(4,5)6)24(31)34-22(8-2)27-12-18-10-19(13-27)15-28(33,14-18)16-27/h17-22,33H,7-16H2,1-6H3,(H,29,30)
InChIKeyXKHFGINVBPBNRY-UHFFFAOYSA-N
XLogP5.12
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The IUPAC name of 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid (CID 22986498) is 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid.
What is the SMILES notation for 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The canonical SMILES for 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid is CCC(CC(CC(C)C(=O)O)C(=O)OC(C)(C)C)C(=O)OC(CC)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
The InChIKey is XKHFGINVBPBNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O7/c1-7-20(11-21(9-17(3)23(29)30)25(32)35-26(4,5)6)24(31)34-22(8-2)27-12-18-10-19(13-27)15-28(33,14-18)16-27/h17-22,33H,7-16H2,1-6H3,(H,29,30).
What are the key properties of 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid?
6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid has a molecular weight of 494.67 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-hydroxy-1-adamantyl)propoxycarbonyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid is sourced from PubChem (CID 22986498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).