[2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate

C22H32O6 — CID 163987764

IUPAC[2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate
SMILESCC(C)C1(OC(=O)C(C)(O)COC(=O)C23CC4CC(C2)C(C3)C4=O)CCCC1
InChIInChI=1S/C22H32O6/c1-13(2)22(6-4-5-7-22)28-18(24)20(3,26)12-27-19(25)21-9-14-8-15(10-21)17(23)16(14)11-21/h13-16,26H,4-12H2,1-3H3
InChIKeyTXVNEYJCIYETEN-UHFFFAOYSA-N
MW392.49 g/mol
LogP2.80
Rot. Bonds6

About [2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate

[2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate (PubChem CID 163987764) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate.

Molecular Properties

Compound Name[2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate
PubChem CID163987764
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate
SMILESCC(C)C1(OC(=O)C(C)(O)COC(=O)C23CC4CC(C2)C(C3)C4=O)CCCC1
InChIInChI=1S/C22H32O6/c1-13(2)22(6-4-5-7-22)28-18(24)20(3,26)12-27-19(25)21-9-14-8-15(10-21)17(23)16(14)11-21/h13-16,26H,4-12H2,1-3H3
InChIKeyTXVNEYJCIYETEN-UHFFFAOYSA-N
XLogP2.80
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate 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 [2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate?
The IUPAC name of [2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate (CID 163987764) is [2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate.
What is the SMILES notation for [2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate?
The canonical SMILES for [2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate is CC(C)C1(OC(=O)C(C)(O)COC(=O)C23CC4CC(C2)C(C3)C4=O)CCCC1.
What is the InChIKey of [2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate?
The InChIKey is TXVNEYJCIYETEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-13(2)22(6-4-5-7-22)28-18(24)20(3,26)12-27-19(25)21-9-14-8-15(10-21)17(23)16(14)11-21/h13-16,26H,4-12H2,1-3H3.
What are the key properties of [2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate?
[2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate has a molecular weight of 392.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-methyl-3-oxo-3-(1-propan-2-ylcyclopentyl)oxypropyl] 4-oxotricyclo[3.3.1.03,7]nonane-1-carboxylate is sourced from PubChem (CID 163987764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).