4,7-dihydroxy-2,3,4,5-tetrahydroinden-1-one

C9H10O3 — CID 141457774

IUPAC4,7-dihydroxy-2,3,4,5-tetrahydroinden-1-one
SMILESO=C1CCC2=C1C(O)=CCC2O
InChIInChI=1S/C9H10O3/c10-6-3-4-8(12)9-5(6)1-2-7(9)11/h4,6,10,12H,1-3H2
InChIKeyPWPPICXMUDLNRV-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.85
Rot. Bonds

About 4,7-dihydroxy-2,3,4,5-tetrahydroinden-1-one

4,7-dihydroxy-2,3,4,5-tetrahydroinden-1-one (PubChem CID 141457774) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4,7-dihydroxy-2,3,4,5-tetrahydroinden-1-one.

Molecular Properties

Compound Name4,7-dihydroxy-2,3,4,5-tetrahydroinden-1-one
PubChem CID141457774
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4,7-dihydroxy-2,3,4,5-tetrahydroinden-1-one
SMILESO=C1CCC2=C1C(O)=CCC2O
InChIInChI=1S/C9H10O3/c10-6-3-4-8(12)9-5(6)1-2-7(9)11/h4,6,10,12H,1-3H2
InChIKeyPWPPICXMUDLNRV-UHFFFAOYSA-N
XLogP0.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7-dihydroxy-2,3,4,5-tetrahydroinden-1-one?
The IUPAC name of 4,7-dihydroxy-2,3,4,5-tetrahydroinden-1-one (CID 141457774) is 4,7-dihydroxy-2,3,4,5-tetrahydroinden-1-one.
What is the SMILES notation for 4,7-dihydroxy-2,3,4,5-tetrahydroinden-1-one?
The canonical SMILES for 4,7-dihydroxy-2,3,4,5-tetrahydroinden-1-one is O=C1CCC2=C1C(O)=CCC2O.
What is the InChIKey of 4,7-dihydroxy-2,3,4,5-tetrahydroinden-1-one?
The InChIKey is PWPPICXMUDLNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-6-3-4-8(12)9-5(6)1-2-7(9)11/h4,6,10,12H,1-3H2.
What are the key properties of 4,7-dihydroxy-2,3,4,5-tetrahydroinden-1-one?
4,7-dihydroxy-2,3,4,5-tetrahydroinden-1-one has a molecular weight of 166.18 g/mol, XLogP of 0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydroxy-2,3,4,5-tetrahydroinden-1-one is sourced from PubChem (CID 141457774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).