1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione

C15H10O5 — CID 10207

IUPAC1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
InChIInChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
InChIKeyYDQWDHRMZQUTBA-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.37
Rot. Bonds1

About 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione

1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione (PubChem CID 10207) has the molecular formula C15H10O5 and a molecular weight of 270.24 g/mol. Its IUPAC name is 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
PubChem CID10207
Molecular FormulaC15H10O5
Molecular Weight270.24 g/mol
Exact Mass270.05
IUPAC Name1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
SMILESO=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
InChIInChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2
InChIKeyYDQWDHRMZQUTBA-UHFFFAOYSA-N
XLogP1.37
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(hydroxymethyl)anthracene-9,10-dione?
The IUPAC name of 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione (CID 10207) is 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione.
What is the SMILES notation for 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione?
The canonical SMILES for 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione is O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21.
What is the InChIKey of 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione?
The InChIKey is YDQWDHRMZQUTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2.
What are the key properties of 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione?
1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione has a molecular weight of 270.24 g/mol, XLogP of 1.37, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione is sourced from PubChem (CID 10207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).