2-hydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione

C10H14O3 — CID 155011867

IUPAC2-hydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
SMILESO=C1CC(O)C(=O)C2CCCCC12
InChIInChI=1S/C10H14O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h6-7,9,12H,1-5H2
InChIKeyATCFODKDGLOIGZ-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.70
Rot. Bonds

About 2-hydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione

2-hydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione (PubChem CID 155011867) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-hydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
PubChem CID155011867
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-hydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
SMILESO=C1CC(O)C(=O)C2CCCCC12
InChIInChI=1S/C10H14O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h6-7,9,12H,1-5H2
InChIKeyATCFODKDGLOIGZ-UHFFFAOYSA-N
XLogP0.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
The IUPAC name of 2-hydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione (CID 155011867) is 2-hydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione.
What is the SMILES notation for 2-hydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
The canonical SMILES for 2-hydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione is O=C1CC(O)C(=O)C2CCCCC12.
What is the InChIKey of 2-hydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
The InChIKey is ATCFODKDGLOIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h6-7,9,12H,1-5H2.
What are the key properties of 2-hydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione?
2-hydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione has a molecular weight of 182.22 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione is sourced from PubChem (CID 155011867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).