tert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate

C24H38O5 — CID 139038703

IUPACtert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(CCC(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)CCCCC1=O
InChIInChI=1S/C24H38O5/c1-20(2,3)29-19(27)23(12-8-7-9-17(23)25)14-11-18(26)24(28)15-16-10-13-22(24,6)21(16,4)5/h16,28H,7-15H2,1-6H3/t16-,22-,23-,24+/m1/s1
InChIKeyCTZQLEVTAHVWPM-VWTZHMDJSA-N
MW406.56 g/mol
LogP4.38
Rot. Bonds5

About tert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate

tert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 139038703) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is tert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate
PubChem CID139038703
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Nametert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(CCC(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)CCCCC1=O
InChIInChI=1S/C24H38O5/c1-20(2,3)29-19(27)23(12-8-7-9-17(23)25)14-11-18(26)24(28)15-16-10-13-22(24,6)21(16,4)5/h16,28H,7-15H2,1-6H3/t16-,22-,23-,24+/m1/s1
InChIKeyCTZQLEVTAHVWPM-VWTZHMDJSA-N
XLogP4.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-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 tert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of tert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate (CID 139038703) is tert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate is CC(C)(C)OC(=O)[C@@]1(CCC(=O)[C@@]2(O)C[C@H]3CC[C@]2(C)C3(C)C)CCCCC1=O.
What is the InChIKey of tert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is CTZQLEVTAHVWPM-VWTZHMDJSA-N. The full InChI is InChI=1S/C24H38O5/c1-20(2,3)29-19(27)23(12-8-7-9-17(23)25)14-11-18(26)24(28)15-16-10-13-22(24,6)21(16,4)5/h16,28H,7-15H2,1-6H3/t16-,22-,23-,24+/m1/s1.
What are the key properties of tert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate?
tert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 406.56 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-[3-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-oxopropyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 139038703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).