5-hydroxy-2,3,4a,8a-tetrahydronaphthalene-1,4-dione

C10H10O3 — CID 76684149

IUPAC5-hydroxy-2,3,4a,8a-tetrahydronaphthalene-1,4-dione
SMILESO=C1CCC(=O)C2C(O)=CC=CC12
InChIInChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,6,10,12H,4-5H2
InChIKeyBTIDOVJLITVZNY-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.16
Rot. Bonds

About 5-hydroxy-2,3,4a,8a-tetrahydronaphthalene-1,4-dione

5-hydroxy-2,3,4a,8a-tetrahydronaphthalene-1,4-dione (PubChem CID 76684149) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 5-hydroxy-2,3,4a,8a-tetrahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name5-hydroxy-2,3,4a,8a-tetrahydronaphthalene-1,4-dione
PubChem CID76684149
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name5-hydroxy-2,3,4a,8a-tetrahydronaphthalene-1,4-dione
SMILESO=C1CCC(=O)C2C(O)=CC=CC12
InChIInChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,6,10,12H,4-5H2
InChIKeyBTIDOVJLITVZNY-UHFFFAOYSA-N
XLogP1.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,3,4a,8a-tetrahydronaphthalene-1,4-dione?
The IUPAC name of 5-hydroxy-2,3,4a,8a-tetrahydronaphthalene-1,4-dione (CID 76684149) is 5-hydroxy-2,3,4a,8a-tetrahydronaphthalene-1,4-dione.
What is the SMILES notation for 5-hydroxy-2,3,4a,8a-tetrahydronaphthalene-1,4-dione?
The canonical SMILES for 5-hydroxy-2,3,4a,8a-tetrahydronaphthalene-1,4-dione is O=C1CCC(=O)C2C(O)=CC=CC12.
What is the InChIKey of 5-hydroxy-2,3,4a,8a-tetrahydronaphthalene-1,4-dione?
The InChIKey is BTIDOVJLITVZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,6,10,12H,4-5H2.
What are the key properties of 5-hydroxy-2,3,4a,8a-tetrahydronaphthalene-1,4-dione?
5-hydroxy-2,3,4a,8a-tetrahydronaphthalene-1,4-dione has a molecular weight of 178.19 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,3,4a,8a-tetrahydronaphthalene-1,4-dione is sourced from PubChem (CID 76684149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).