methyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate

C23H34O6 — CID 20680046

IUPACmethyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCC1C(=O)OC(=O)C1C1C(C)C2CC1C1C(O)CCCC21
InChIInChI=1S/C23H34O6/c1-11-14-10-15(18-12(14)6-5-7-16(18)24)17(11)19-13(20(25)29-21(19)26)8-9-23(2,3)22(27)28-4/h11-19,24H,5-10H2,1-4H3
InChIKeyGNVZTFDFAIBJLL-UHFFFAOYSA-N
MW406.52 g/mol
LogP2.96
Rot. Bonds5

About methyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate

methyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate (PubChem CID 20680046) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is methyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
PubChem CID20680046
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Namemethyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCC1C(=O)OC(=O)C1C1C(C)C2CC1C1C(O)CCCC21
InChIInChI=1S/C23H34O6/c1-11-14-10-15(18-12(14)6-5-7-16(18)24)17(11)19-13(20(25)29-21(19)26)8-9-23(2,3)22(27)28-4/h11-19,24H,5-10H2,1-4H3
InChIKeyGNVZTFDFAIBJLL-UHFFFAOYSA-N
XLogP2.96
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate 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 methyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate (CID 20680046) is methyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate is COC(=O)C(C)(C)CCC1C(=O)OC(=O)C1C1C(C)C2CC1C1C(O)CCCC21.
What is the InChIKey of methyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?
The InChIKey is GNVZTFDFAIBJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6/c1-11-14-10-15(18-12(14)6-5-7-16(18)24)17(11)19-13(20(25)29-21(19)26)8-9-23(2,3)22(27)28-4/h11-19,24H,5-10H2,1-4H3.
What are the key properties of methyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?
methyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate has a molecular weight of 406.52 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(6-hydroxy-10-methyl-9-tricyclo[6.2.1.02,7]undecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 20680046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).