5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran

C13H20O3 — CID 134993821

IUPAC5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran
SMILESCOCC1=C(COC)CC2(C)COCC2=C1
InChIInChI=1S/C13H20O3/c1-13-5-11(7-15-3)10(6-14-2)4-12(13)8-16-9-13/h4H,5-9H2,1-3H3
InChIKeyTXRILDMLRIRDMH-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.94
Rot. Bonds4

About 5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran

5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran (PubChem CID 134993821) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran.

Molecular Properties

Compound Name5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran
PubChem CID134993821
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran
SMILESCOCC1=C(COC)CC2(C)COCC2=C1
InChIInChI=1S/C13H20O3/c1-13-5-11(7-15-3)10(6-14-2)4-12(13)8-16-9-13/h4H,5-9H2,1-3H3
InChIKeyTXRILDMLRIRDMH-UHFFFAOYSA-N
XLogP1.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran?
The IUPAC name of 5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran (CID 134993821) is 5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran.
What is the SMILES notation for 5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran?
The canonical SMILES for 5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran is COCC1=C(COC)CC2(C)COCC2=C1.
What is the InChIKey of 5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran?
The InChIKey is TXRILDMLRIRDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-13-5-11(7-15-3)10(6-14-2)4-12(13)8-16-9-13/h4H,5-9H2,1-3H3.
What are the key properties of 5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran?
5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran has a molecular weight of 224.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(methoxymethyl)-3a-methyl-3,4-dihydro-1H-2-benzofuran is sourced from PubChem (CID 134993821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).