1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione

C15H10O7 — CID 162965748

IUPAC1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione
SMILESO=C1c2cc(O)cc(O)c2C(=O)c2c(O)c(CO)cc(O)c21
InChIInChI=1S/C15H10O7/c16-4-5-1-8(18)11-12(13(5)20)15(22)10-7(14(11)21)2-6(17)3-9(10)19/h1-3,16-20H,4H2
InChIKeyKDXMJPGHLPXNFU-UHFFFAOYSA-N
MW302.24 g/mol
LogP0.78
Rot. Bonds1

About 1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione

1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione (PubChem CID 162965748) has the molecular formula C15H10O7 and a molecular weight of 302.24 g/mol. Its IUPAC name is 1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione
PubChem CID162965748
Molecular FormulaC15H10O7
Molecular Weight302.24 g/mol
Exact Mass302.04
IUPAC Name1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione
SMILESO=C1c2cc(O)cc(O)c2C(=O)c2c(O)c(CO)cc(O)c21
InChIInChI=1S/C15H10O7/c16-4-5-1-8(18)11-12(13(5)20)15(22)10-7(14(11)21)2-6(17)3-9(10)19/h1-3,16-20H,4H2
InChIKeyKDXMJPGHLPXNFU-UHFFFAOYSA-N
XLogP0.78
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 50.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione?
The IUPAC name of 1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione (CID 162965748) is 1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione.
What is the SMILES notation for 1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione?
The canonical SMILES for 1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione is O=C1c2cc(O)cc(O)c2C(=O)c2c(O)c(CO)cc(O)c21.
What is the InChIKey of 1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione?
The InChIKey is KDXMJPGHLPXNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O7/c16-4-5-1-8(18)11-12(13(5)20)15(22)10-7(14(11)21)2-6(17)3-9(10)19/h1-3,16-20H,4H2.
What are the key properties of 1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione?
1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione has a molecular weight of 302.24 g/mol, XLogP of 0.78, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6,8-tetrahydroxy-2-(hydroxymethyl)anthracene-9,10-dione is sourced from PubChem (CID 162965748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).