methyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate

C18H18O6 — CID 22153861

IUPACmethyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate
SMILESCOC(=O)C1Oc2cc(OC)ccc2Cc2ccc(OC)cc2O1
InChIInChI=1S/C18H18O6/c1-20-13-6-4-11-8-12-5-7-14(21-2)10-16(12)24-18(17(19)22-3)23-15(11)9-13/h4-7,9-10,18H,8H2,1-3H3
InChIKeyXLCRCCAHGPRGBX-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.56
Rot. Bonds3

About methyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate

methyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate (PubChem CID 22153861) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate.

Molecular Properties

Compound Namemethyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate
PubChem CID22153861
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Namemethyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate
SMILESCOC(=O)C1Oc2cc(OC)ccc2Cc2ccc(OC)cc2O1
InChIInChI=1S/C18H18O6/c1-20-13-6-4-11-8-12-5-7-14(21-2)10-16(12)24-18(17(19)22-3)23-15(11)9-13/h4-7,9-10,18H,8H2,1-3H3
InChIKeyXLCRCCAHGPRGBX-UHFFFAOYSA-N
XLogP2.56
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate?
The IUPAC name of methyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate (CID 22153861) is methyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate.
What is the SMILES notation for methyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate?
The canonical SMILES for methyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate is COC(=O)C1Oc2cc(OC)ccc2Cc2ccc(OC)cc2O1.
What is the InChIKey of methyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate?
The InChIKey is XLCRCCAHGPRGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-20-13-6-4-11-8-12-5-7-14(21-2)10-16(12)24-18(17(19)22-3)23-15(11)9-13/h4-7,9-10,18H,8H2,1-3H3.
What are the key properties of methyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate?
methyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate is sourced from PubChem (CID 22153861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).