methyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate

C20H20O6 — CID 19812674

IUPACmethyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate
SMILESCOC(=O)C1Oc2ccccc2C2(CC2)c2ccc(OC)c(OC)c2O1
InChIInChI=1S/C20H20O6/c1-22-15-9-8-13-16(17(15)23-2)26-19(18(21)24-3)25-14-7-5-4-6-12(14)20(13)10-11-20/h4-9,19H,10-11H2,1-3H3
InChIKeyBINNQNCKBYVRHJ-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.05
Rot. Bonds3

About methyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate

methyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate (PubChem CID 19812674) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is methyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate.

Molecular Properties

Compound Namemethyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate
PubChem CID19812674
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Namemethyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate
SMILESCOC(=O)C1Oc2ccccc2C2(CC2)c2ccc(OC)c(OC)c2O1
InChIInChI=1S/C20H20O6/c1-22-15-9-8-13-16(17(15)23-2)26-19(18(21)24-3)25-14-7-5-4-6-12(14)20(13)10-11-20/h4-9,19H,10-11H2,1-3H3
InChIKeyBINNQNCKBYVRHJ-UHFFFAOYSA-N
XLogP3.05
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate?
The IUPAC name of methyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate (CID 19812674) is methyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate.
What is the SMILES notation for methyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate?
The canonical SMILES for methyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate is COC(=O)C1Oc2ccccc2C2(CC2)c2ccc(OC)c(OC)c2O1.
What is the InChIKey of methyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate?
The InChIKey is BINNQNCKBYVRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-22-15-9-8-13-16(17(15)23-2)26-19(18(21)24-3)25-14-7-5-4-6-12(14)20(13)10-11-20/h4-9,19H,10-11H2,1-3H3.
What are the key properties of methyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate?
methyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2-dimethoxyspiro[benzo[d][1,3]benzodioxocine-5,1'-cyclopropane]-11-carboxylate is sourced from PubChem (CID 19812674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).