6-hydroxy-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one

C8H10O4 — CID 11401012

IUPAC6-hydroxy-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one
SMILESO=C1C2=C(CCC1O)OCOC2
InChIInChI=1S/C8H10O4/c9-6-1-2-7-5(8(6)10)3-11-4-12-7/h6,9H,1-4H2
InChIKeyPQWWVSOUFXZDSK-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.03
Rot. Bonds

About 6-hydroxy-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one

6-hydroxy-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one (PubChem CID 11401012) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 6-hydroxy-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one.

Molecular Properties

Compound Name6-hydroxy-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one
PubChem CID11401012
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name6-hydroxy-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one
SMILESO=C1C2=C(CCC1O)OCOC2
InChIInChI=1S/C8H10O4/c9-6-1-2-7-5(8(6)10)3-11-4-12-7/h6,9H,1-4H2
InChIKeyPQWWVSOUFXZDSK-UHFFFAOYSA-N
XLogP-0.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
The IUPAC name of 6-hydroxy-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one (CID 11401012) is 6-hydroxy-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one.
What is the SMILES notation for 6-hydroxy-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
The canonical SMILES for 6-hydroxy-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one is O=C1C2=C(CCC1O)OCOC2.
What is the InChIKey of 6-hydroxy-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
The InChIKey is PQWWVSOUFXZDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c9-6-1-2-7-5(8(6)10)3-11-4-12-7/h6,9H,1-4H2.
What are the key properties of 6-hydroxy-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one?
6-hydroxy-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one has a molecular weight of 170.16 g/mol, XLogP of -0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,6,7,8-tetrahydro-1,3-benzodioxin-5-one is sourced from PubChem (CID 11401012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).