1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione

C21H18O6 — CID 72590212

IUPAC1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione
SMILESC=C(OC(C)=CC)c1c(C)cc(O)c2c1C(=O)c1cc(O)cc(O)c1C2=O
InChIInChI=1S/C21H18O6/c1-5-10(3)27-11(4)16-9(2)6-14(23)18-19(16)20(25)13-7-12(22)8-15(24)17(13)21(18)26/h5-8,22-24H,4H2,1-3H3
InChIKeyRGMXMHSPFYOGSN-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.80
Rot. Bonds3

About 1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione

1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione (PubChem CID 72590212) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione
PubChem CID72590212
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione
SMILESC=C(OC(C)=CC)c1c(C)cc(O)c2c1C(=O)c1cc(O)cc(O)c1C2=O
InChIInChI=1S/C21H18O6/c1-5-10(3)27-11(4)16-9(2)6-14(23)18-19(16)20(25)13-7-12(22)8-15(24)17(13)21(18)26/h5-8,22-24H,4H2,1-3H3
InChIKeyRGMXMHSPFYOGSN-UHFFFAOYSA-N
XLogP3.80
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione?
The IUPAC name of 1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione (CID 72590212) is 1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione.
What is the SMILES notation for 1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione?
The canonical SMILES for 1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione is C=C(OC(C)=CC)c1c(C)cc(O)c2c1C(=O)c1cc(O)cc(O)c1C2=O.
What is the InChIKey of 1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione?
The InChIKey is RGMXMHSPFYOGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-5-10(3)27-11(4)16-9(2)6-14(23)18-19(16)20(25)13-7-12(22)8-15(24)17(13)21(18)26/h5-8,22-24H,4H2,1-3H3.
What are the key properties of 1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione?
1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione has a molecular weight of 366.37 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-but-2-en-2-yloxyethenyl)-4,5,7-trihydroxy-2-methylanthracene-9,10-dione is sourced from PubChem (CID 72590212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).