methyl 4a,5a,6,7,8,9-hexahydrodibenzofuran-4-carboxylate

C14H16O3 — CID 174563099

IUPACmethyl 4a,5a,6,7,8,9-hexahydrodibenzofuran-4-carboxylate
SMILESCOC(=O)C1=CC=CC2=C3CCCCC3OC12
InChIInChI=1S/C14H16O3/c1-16-14(15)11-7-4-6-10-9-5-2-3-8-12(9)17-13(10)11/h4,6-7,12-13H,2-3,5,8H2,1H3
InChIKeyFCOVXFQIYWMCEH-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.29
Rot. Bonds1

About methyl 4a,5a,6,7,8,9-hexahydrodibenzofuran-4-carboxylate

methyl 4a,5a,6,7,8,9-hexahydrodibenzofuran-4-carboxylate (PubChem CID 174563099) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 4a,5a,6,7,8,9-hexahydrodibenzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl 4a,5a,6,7,8,9-hexahydrodibenzofuran-4-carboxylate
PubChem CID174563099
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl 4a,5a,6,7,8,9-hexahydrodibenzofuran-4-carboxylate
SMILESCOC(=O)C1=CC=CC2=C3CCCCC3OC12
InChIInChI=1S/C14H16O3/c1-16-14(15)11-7-4-6-10-9-5-2-3-8-12(9)17-13(10)11/h4,6-7,12-13H,2-3,5,8H2,1H3
InChIKeyFCOVXFQIYWMCEH-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4a,5a,6,7,8,9-hexahydrodibenzofuran-4-carboxylate?
The IUPAC name of methyl 4a,5a,6,7,8,9-hexahydrodibenzofuran-4-carboxylate (CID 174563099) is methyl 4a,5a,6,7,8,9-hexahydrodibenzofuran-4-carboxylate.
What is the SMILES notation for methyl 4a,5a,6,7,8,9-hexahydrodibenzofuran-4-carboxylate?
The canonical SMILES for methyl 4a,5a,6,7,8,9-hexahydrodibenzofuran-4-carboxylate is COC(=O)C1=CC=CC2=C3CCCCC3OC12.
What is the InChIKey of methyl 4a,5a,6,7,8,9-hexahydrodibenzofuran-4-carboxylate?
The InChIKey is FCOVXFQIYWMCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-16-14(15)11-7-4-6-10-9-5-2-3-8-12(9)17-13(10)11/h4,6-7,12-13H,2-3,5,8H2,1H3.
What are the key properties of methyl 4a,5a,6,7,8,9-hexahydrodibenzofuran-4-carboxylate?
methyl 4a,5a,6,7,8,9-hexahydrodibenzofuran-4-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4a,5a,6,7,8,9-hexahydrodibenzofuran-4-carboxylate is sourced from PubChem (CID 174563099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).