1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione

C18H16O6 — CID 162868479

IUPAC1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione
SMILESCCCC(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIInChI=1S/C18H16O6/c1-2-3-12(20)8-4-10-15(13(21)5-8)18(24)16-11(17(10)23)6-9(19)7-14(16)22/h4-7,12,19-22H,2-3H2,1H3
InChIKeyANPDDTMVGWYATA-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.41
Rot. Bonds3

About 1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione

1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione (PubChem CID 162868479) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione
PubChem CID162868479
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione
SMILESCCCC(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIInChI=1S/C18H16O6/c1-2-3-12(20)8-4-10-15(13(21)5-8)18(24)16-11(17(10)23)6-9(19)7-14(16)22/h4-7,12,19-22H,2-3H2,1H3
InChIKeyANPDDTMVGWYATA-UHFFFAOYSA-N
XLogP2.41
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione?
The IUPAC name of 1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione (CID 162868479) is 1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione.
What is the SMILES notation for 1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione?
The canonical SMILES for 1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione is CCCC(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O.
What is the InChIKey of 1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione?
The InChIKey is ANPDDTMVGWYATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-2-3-12(20)8-4-10-15(13(21)5-8)18(24)16-11(17(10)23)6-9(19)7-14(16)22/h4-7,12,19-22H,2-3H2,1H3.
What are the key properties of 1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione?
1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione has a molecular weight of 328.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trihydroxy-6-(1-hydroxybutyl)anthracene-9,10-dione is sourced from PubChem (CID 162868479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).