methyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate

C20H18O4 — CID 58399038

IUPACmethyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate
SMILESCOC(=O)c1cc2ccc(C)cc2c2cc3c(cc12)OC(C)(C)O3
InChIInChI=1S/C20H18O4/c1-11-5-6-12-8-16(19(21)22-4)15-10-18-17(23-20(2,3)24-18)9-14(15)13(12)7-11/h5-10H,1-4H3
InChIKeySNZGIOPXWYTCEL-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.60
Rot. Bonds1

About methyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate

methyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate (PubChem CID 58399038) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate
PubChem CID58399038
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Namemethyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate
SMILESCOC(=O)c1cc2ccc(C)cc2c2cc3c(cc12)OC(C)(C)O3
InChIInChI=1S/C20H18O4/c1-11-5-6-12-8-16(19(21)22-4)15-10-18-17(23-20(2,3)24-18)9-14(15)13(12)7-11/h5-10H,1-4H3
InChIKeySNZGIOPXWYTCEL-UHFFFAOYSA-N
XLogP4.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-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 methyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate?
The IUPAC name of methyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate (CID 58399038) is methyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate.
What is the SMILES notation for methyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate?
The canonical SMILES for methyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate is COC(=O)c1cc2ccc(C)cc2c2cc3c(cc12)OC(C)(C)O3.
What is the InChIKey of methyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate?
The InChIKey is SNZGIOPXWYTCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-11-5-6-12-8-16(19(21)22-4)15-10-18-17(23-20(2,3)24-18)9-14(15)13(12)7-11/h5-10H,1-4H3.
What are the key properties of methyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate?
methyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,9,9-trimethylnaphtho[2,1-f][1,3]benzodioxole-6-carboxylate is sourced from PubChem (CID 58399038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).