1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one

C26H32O5 — CID 44575185

IUPAC1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one
SMILESCOC(C)(C)CCC/C(C)=C/COc1cc(O)c2c(c1)Cc1cc(C)cc(O)c1C2=O
InChIInChI=1S/C26H32O5/c1-16(7-6-9-26(3,4)30-5)8-10-31-20-14-19-13-18-11-17(2)12-21(27)23(18)25(29)24(19)22(28)15-20/h8,11-12,14-15,27-28H,6-7,9-10,13H2,1-5H3/b16-8+
InChIKeyVQCWKJINHIKPIZ-LZYBPNLTSA-N
MW424.54 g/mol
LogP5.46
Rot. Bonds8

About 1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one

1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one (PubChem CID 44575185) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is 1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one.

Molecular Properties

Compound Name1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one
PubChem CID44575185
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one
SMILESCOC(C)(C)CCC/C(C)=C/COc1cc(O)c2c(c1)Cc1cc(C)cc(O)c1C2=O
InChIInChI=1S/C26H32O5/c1-16(7-6-9-26(3,4)30-5)8-10-31-20-14-19-13-18-11-17(2)12-21(27)23(18)25(29)24(19)22(28)15-20/h8,11-12,14-15,27-28H,6-7,9-10,13H2,1-5H3/b16-8+
InChIKeyVQCWKJINHIKPIZ-LZYBPNLTSA-N
XLogP5.46
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one?
The IUPAC name of 1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one (CID 44575185) is 1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one.
What is the SMILES notation for 1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one?
The canonical SMILES for 1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one is COC(C)(C)CCC/C(C)=C/COc1cc(O)c2c(c1)Cc1cc(C)cc(O)c1C2=O.
What is the InChIKey of 1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one?
The InChIKey is VQCWKJINHIKPIZ-LZYBPNLTSA-N. The full InChI is InChI=1S/C26H32O5/c1-16(7-6-9-26(3,4)30-5)8-10-31-20-14-19-13-18-11-17(2)12-21(27)23(18)25(29)24(19)22(28)15-20/h8,11-12,14-15,27-28H,6-7,9-10,13H2,1-5H3/b16-8+.
What are the key properties of 1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one?
1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one has a molecular weight of 424.54 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one is sourced from PubChem (CID 44575185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).