1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione

C16H10O8 — CID 91594004

IUPAC1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione
SMILESCC(=O)c1c(O)cc(O)c2c1C(=O)c1c(O)c(O)cc(O)c1C2=O
InChIInChI=1S/C16H10O8/c1-4(17)9-5(18)2-6(19)10-12(9)16(24)13-11(15(10)23)7(20)3-8(21)14(13)22/h2-3,18-22H,1H3
InChIKeyAXSPBDVPZVAVRT-UHFFFAOYSA-N
MW330.25 g/mol
LogP1.19
Rot. Bonds1

About 1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione

1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione (PubChem CID 91594004) has the molecular formula C16H10O8 and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione
PubChem CID91594004
Molecular FormulaC16H10O8
Molecular Weight330.25 g/mol
Exact Mass330.04
IUPAC Name1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione
SMILESCC(=O)c1c(O)cc(O)c2c1C(=O)c1c(O)c(O)cc(O)c1C2=O
InChIInChI=1S/C16H10O8/c1-4(17)9-5(18)2-6(19)10-12(9)16(24)13-11(15(10)23)7(20)3-8(21)14(13)22/h2-3,18-22H,1H3
InChIKeyAXSPBDVPZVAVRT-UHFFFAOYSA-N
XLogP1.19
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione?
The IUPAC name of 1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione (CID 91594004) is 1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione.
What is the SMILES notation for 1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione?
The canonical SMILES for 1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione is CC(=O)c1c(O)cc(O)c2c1C(=O)c1c(O)c(O)cc(O)c1C2=O.
What is the InChIKey of 1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione?
The InChIKey is AXSPBDVPZVAVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O8/c1-4(17)9-5(18)2-6(19)10-12(9)16(24)13-11(15(10)23)7(20)3-8(21)14(13)22/h2-3,18-22H,1H3.
What are the key properties of 1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione?
1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione has a molecular weight of 330.25 g/mol, XLogP of 1.19, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2,4,5,7,8-pentahydroxyanthracene-9,10-dione is sourced from PubChem (CID 91594004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).