2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione

C24H20O6 — CID 71521894

IUPAC2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione
SMILESC/C=C/C[C@@]1(C)OC(c2c(C)cc3c(c2O)C(=O)c2c(O)cccc2C3=O)=CC1=O
InChIInChI=1S/C24H20O6/c1-4-5-9-24(3)17(26)11-16(30-24)18-12(2)10-14-20(22(18)28)23(29)19-13(21(14)27)7-6-8-15(19)25/h4-8,10-11,25,28H,9H2,1-3H3/b5-4+/t24-/m1/s1
InChIKeyMGOOMSSDOYTKON-MCCBOCGNSA-N
MW404.42 g/mol
LogP3.85
Rot. Bonds3

About 2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione

2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione (PubChem CID 71521894) has the molecular formula C24H20O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione.

Molecular Properties

Compound Name2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione
PubChem CID71521894
Molecular FormulaC24H20O6
Molecular Weight404.42 g/mol
Exact Mass404.13
IUPAC Name2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione
SMILESC/C=C/C[C@@]1(C)OC(c2c(C)cc3c(c2O)C(=O)c2c(O)cccc2C3=O)=CC1=O
InChIInChI=1S/C24H20O6/c1-4-5-9-24(3)17(26)11-16(30-24)18-12(2)10-14-20(22(18)28)23(29)19-13(21(14)27)7-6-8-15(19)25/h4-8,10-11,25,28H,9H2,1-3H3/b5-4+/t24-/m1/s1
InChIKeyMGOOMSSDOYTKON-MCCBOCGNSA-N
XLogP3.85
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione?
The IUPAC name of 2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione (CID 71521894) is 2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione.
What is the SMILES notation for 2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione?
The canonical SMILES for 2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione is C/C=C/C[C@@]1(C)OC(c2c(C)cc3c(c2O)C(=O)c2c(O)cccc2C3=O)=CC1=O.
What is the InChIKey of 2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione?
The InChIKey is MGOOMSSDOYTKON-MCCBOCGNSA-N. The full InChI is InChI=1S/C24H20O6/c1-4-5-9-24(3)17(26)11-16(30-24)18-12(2)10-14-20(22(18)28)23(29)19-13(21(14)27)7-6-8-15(19)25/h4-8,10-11,25,28H,9H2,1-3H3/b5-4+/t24-/m1/s1.
What are the key properties of 2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione?
2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione has a molecular weight of 404.42 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-[(E)-but-2-enyl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione is sourced from PubChem (CID 71521894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).