3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one

C10H12O3 — CID 155221831

IUPAC3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one
SMILESO=C1CC(O)C(O)C2C=CC=CC12
InChIInChI=1S/C10H12O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-4,6-7,9-10,12-13H,5H2
InChIKeyCOEHSCLUVKEAPW-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.04
Rot. Bonds

About 3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one

3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one (PubChem CID 155221831) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one
PubChem CID155221831
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one
SMILESO=C1CC(O)C(O)C2C=CC=CC12
InChIInChI=1S/C10H12O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-4,6-7,9-10,12-13H,5H2
InChIKeyCOEHSCLUVKEAPW-UHFFFAOYSA-N
XLogP0.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of 3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one (CID 155221831) is 3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for 3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for 3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one is O=C1CC(O)C(O)C2C=CC=CC12.
What is the InChIKey of 3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one?
The InChIKey is COEHSCLUVKEAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-4,6-7,9-10,12-13H,5H2.
What are the key properties of 3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one?
3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one has a molecular weight of 180.20 g/mol, XLogP of 0.04, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-3,4,4a,8a-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 155221831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).