1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione

C17H14O6 — CID 3592817

IUPAC1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1cc(OCCO)cc(O)c1C2=O
InChIInChI=1S/C17H14O6/c1-8-4-10-14(12(19)5-8)17(22)15-11(16(10)21)6-9(7-13(15)20)23-3-2-18/h4-7,18-20H,2-3H2,1H3
InChIKeyZEJZVKNNXVWCRQ-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.55
Rot. Bonds3

About 1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione

1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione (PubChem CID 3592817) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione
PubChem CID3592817
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1cc(OCCO)cc(O)c1C2=O
InChIInChI=1S/C17H14O6/c1-8-4-10-14(12(19)5-8)17(22)15-11(16(10)21)6-9(7-13(15)20)23-3-2-18/h4-7,18-20H,2-3H2,1H3
InChIKeyZEJZVKNNXVWCRQ-UHFFFAOYSA-N
XLogP1.55
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.55
H-Bond Donors ≤ 53
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 1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione (CID 3592817) is 1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione is Cc1cc(O)c2c(c1)C(=O)c1cc(OCCO)cc(O)c1C2=O.
What is the InChIKey of 1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione?
The InChIKey is ZEJZVKNNXVWCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-8-4-10-14(12(19)5-8)17(22)15-11(16(10)21)6-9(7-13(15)20)23-3-2-18/h4-7,18-20H,2-3H2,1H3.
What are the key properties of 1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione?
1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione has a molecular weight of 314.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione is sourced from PubChem (CID 3592817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).