[3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate

C22H24O6 — CID 163422405

IUPAC[3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate
SMILESC=C(C)C(=O)OC12CC(C)(OC(=O)c3ccccc3)CC3(C1)CC3(OC=O)C2
InChIInChI=1S/C22H24O6/c1-15(2)17(24)28-21-10-19(3,27-18(25)16-7-5-4-6-8-16)9-20(11-21)12-22(20,13-21)26-14-23/h4-8,14H,1,9-13H2,2-3H3
InChIKeyPBFQMMOOHOLDHY-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.35
Rot. Bonds6

About [3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate

[3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate (PubChem CID 163422405) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is [3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate.

Molecular Properties

Compound Name[3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate
PubChem CID163422405
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name[3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate
SMILESC=C(C)C(=O)OC12CC(C)(OC(=O)c3ccccc3)CC3(C1)CC3(OC=O)C2
InChIInChI=1S/C22H24O6/c1-15(2)17(24)28-21-10-19(3,27-18(25)16-7-5-4-6-8-16)9-20(11-21)12-22(20,13-21)26-14-23/h4-8,14H,1,9-13H2,2-3H3
InChIKeyPBFQMMOOHOLDHY-UHFFFAOYSA-N
XLogP3.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate 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 [3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate?
The IUPAC name of [3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate (CID 163422405) is [3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate.
What is the SMILES notation for [3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate?
The canonical SMILES for [3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate is C=C(C)C(=O)OC12CC(C)(OC(=O)c3ccccc3)CC3(C1)CC3(OC=O)C2.
What is the InChIKey of [3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate?
The InChIKey is PBFQMMOOHOLDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c1-15(2)17(24)28-21-10-19(3,27-18(25)16-7-5-4-6-8-16)9-20(11-21)12-22(20,13-21)26-14-23/h4-8,14H,1,9-13H2,2-3H3.
What are the key properties of [3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate?
[3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate has a molecular weight of 384.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-formyloxy-7-methyl-5-(2-methylprop-2-enoyloxy)-7-tricyclo[3.3.1.01,3]nonanyl] benzoate is sourced from PubChem (CID 163422405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).