3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one

C8H10O2 — CID 123773595

IUPAC3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESO=C1C=C2COCC2CC1
InChIInChI=1S/C8H10O2/c9-8-2-1-6-4-10-5-7(6)3-8/h3,6H,1-2,4-5H2
InChIKeyCHIVXWQCQWDQHO-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.92
Rot. Bonds

About 3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one

3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one (PubChem CID 123773595) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one.

Molecular Properties

Compound Name3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
PubChem CID123773595
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESO=C1C=C2COCC2CC1
InChIInChI=1S/C8H10O2/c9-8-2-1-6-4-10-5-7(6)3-8/h3,6H,1-2,4-5H2
InChIKeyCHIVXWQCQWDQHO-UHFFFAOYSA-N
XLogP0.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
The IUPAC name of 3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one (CID 123773595) is 3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one.
What is the SMILES notation for 3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
The canonical SMILES for 3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one is O=C1C=C2COCC2CC1.
What is the InChIKey of 3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
The InChIKey is CHIVXWQCQWDQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c9-8-2-1-6-4-10-5-7(6)3-8/h3,6H,1-2,4-5H2.
What are the key properties of 3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one?
3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one has a molecular weight of 138.17 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one is sourced from PubChem (CID 123773595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).