7-methoxy-3a,7a-dihydro-1-benzofuran-3-one

C9H10O3 — CID 91663128

IUPAC7-methoxy-3a,7a-dihydro-1-benzofuran-3-one
SMILESCOC1=CC=CC2C(=O)COC12
InChIInChI=1S/C9H10O3/c1-11-8-4-2-3-6-7(10)5-12-9(6)8/h2-4,6,9H,5H2,1H3
InChIKeyMEGRWOIUHNUXNQ-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.67
Rot. Bonds1

About 7-methoxy-3a,7a-dihydro-1-benzofuran-3-one

7-methoxy-3a,7a-dihydro-1-benzofuran-3-one (PubChem CID 91663128) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 7-methoxy-3a,7a-dihydro-1-benzofuran-3-one.

Molecular Properties

Compound Name7-methoxy-3a,7a-dihydro-1-benzofuran-3-one
PubChem CID91663128
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name7-methoxy-3a,7a-dihydro-1-benzofuran-3-one
SMILESCOC1=CC=CC2C(=O)COC12
InChIInChI=1S/C9H10O3/c1-11-8-4-2-3-6-7(10)5-12-9(6)8/h2-4,6,9H,5H2,1H3
InChIKeyMEGRWOIUHNUXNQ-UHFFFAOYSA-N
XLogP0.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3a,7a-dihydro-1-benzofuran-3-one?
The IUPAC name of 7-methoxy-3a,7a-dihydro-1-benzofuran-3-one (CID 91663128) is 7-methoxy-3a,7a-dihydro-1-benzofuran-3-one.
What is the SMILES notation for 7-methoxy-3a,7a-dihydro-1-benzofuran-3-one?
The canonical SMILES for 7-methoxy-3a,7a-dihydro-1-benzofuran-3-one is COC1=CC=CC2C(=O)COC12.
What is the InChIKey of 7-methoxy-3a,7a-dihydro-1-benzofuran-3-one?
The InChIKey is MEGRWOIUHNUXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-11-8-4-2-3-6-7(10)5-12-9(6)8/h2-4,6,9H,5H2,1H3.
What are the key properties of 7-methoxy-3a,7a-dihydro-1-benzofuran-3-one?
7-methoxy-3a,7a-dihydro-1-benzofuran-3-one has a molecular weight of 166.18 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3a,7a-dihydro-1-benzofuran-3-one is sourced from PubChem (CID 91663128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).