1,8-dihydroxy-10-[(3,4,5-trihydroxyphenyl)methylidene]anthracen-9-one

C21H14O6 — CID 10406329

IUPAC1,8-dihydroxy-10-[(3,4,5-trihydroxyphenyl)methylidene]anthracen-9-one
SMILESO=C1c2c(O)cccc2C(=Cc2cc(O)c(O)c(O)c2)c2cccc(O)c21
InChIInChI=1S/C21H14O6/c22-14-5-1-3-11-13(7-10-8-16(24)20(26)17(25)9-10)12-4-2-6-15(23)19(12)21(27)18(11)14/h1-9,22-26H
InChIKeyMCYXTPNILAVSKG-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.35
Rot. Bonds1

About 1,8-dihydroxy-10-[(3,4,5-trihydroxyphenyl)methylidene]anthracen-9-one

1,8-dihydroxy-10-[(3,4,5-trihydroxyphenyl)methylidene]anthracen-9-one (PubChem CID 10406329) has the molecular formula C21H14O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is 1,8-dihydroxy-10-[(3,4,5-trihydroxyphenyl)methylidene]anthracen-9-one.

Molecular Properties

Compound Name1,8-dihydroxy-10-[(3,4,5-trihydroxyphenyl)methylidene]anthracen-9-one
PubChem CID10406329
Molecular FormulaC21H14O6
Molecular Weight362.34 g/mol
Exact Mass362.08
IUPAC Name1,8-dihydroxy-10-[(3,4,5-trihydroxyphenyl)methylidene]anthracen-9-one
SMILESO=C1c2c(O)cccc2C(=Cc2cc(O)c(O)c(O)c2)c2cccc(O)c21
InChIInChI=1S/C21H14O6/c22-14-5-1-3-11-13(7-10-8-16(24)20(26)17(25)9-10)12-4-2-6-15(23)19(12)21(27)18(11)14/h1-9,22-26H
InChIKeyMCYXTPNILAVSKG-UHFFFAOYSA-N
XLogP3.35
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-10-[(3,4,5-trihydroxyphenyl)methylidene]anthracen-9-one?
The IUPAC name of 1,8-dihydroxy-10-[(3,4,5-trihydroxyphenyl)methylidene]anthracen-9-one (CID 10406329) is 1,8-dihydroxy-10-[(3,4,5-trihydroxyphenyl)methylidene]anthracen-9-one.
What is the SMILES notation for 1,8-dihydroxy-10-[(3,4,5-trihydroxyphenyl)methylidene]anthracen-9-one?
The canonical SMILES for 1,8-dihydroxy-10-[(3,4,5-trihydroxyphenyl)methylidene]anthracen-9-one is O=C1c2c(O)cccc2C(=Cc2cc(O)c(O)c(O)c2)c2cccc(O)c21.
What is the InChIKey of 1,8-dihydroxy-10-[(3,4,5-trihydroxyphenyl)methylidene]anthracen-9-one?
The InChIKey is MCYXTPNILAVSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O6/c22-14-5-1-3-11-13(7-10-8-16(24)20(26)17(25)9-10)12-4-2-6-15(23)19(12)21(27)18(11)14/h1-9,22-26H.
What are the key properties of 1,8-dihydroxy-10-[(3,4,5-trihydroxyphenyl)methylidene]anthracen-9-one?
1,8-dihydroxy-10-[(3,4,5-trihydroxyphenyl)methylidene]anthracen-9-one has a molecular weight of 362.34 g/mol, XLogP of 3.35, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-10-[(3,4,5-trihydroxyphenyl)methylidene]anthracen-9-one is sourced from PubChem (CID 10406329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).