3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione

C25H28O7 — CID 162889151

IUPAC3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione
SMILESCC(=CCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C25H28O7/c1-13(5-6-20(28)25(3,4)31)7-8-32-15-11-17-22(19(27)12-15)24(30)21-16(23(17)29)9-14(2)10-18(21)26/h7,9-12,20,26-28,31H,5-6,8H2,1-4H3/t20-/m0/s1
InChIKeyGBIUPAOEZBRMJF-FQEVSTJZSA-N
MW440.49 g/mol
LogP3.42
Rot. Bonds7

About 3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione

3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione (PubChem CID 162889151) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is 3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione.

Molecular Properties

Compound Name3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione
PubChem CID162889151
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione
SMILESCC(=CCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C25H28O7/c1-13(5-6-20(28)25(3,4)31)7-8-32-15-11-17-22(19(27)12-15)24(30)21-16(23(17)29)9-14(2)10-18(21)26/h7,9-12,20,26-28,31H,5-6,8H2,1-4H3/t20-/m0/s1
InChIKeyGBIUPAOEZBRMJF-FQEVSTJZSA-N
XLogP3.42
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione
CID 85266731
1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one
CID 44575185
1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione
CID 3592817
1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione
CID 155525964
5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one
CID 162997795
7-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 11004658
7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 162994346
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
10-[2-(3,7-dimethylocta-2,6-dienoxy)-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-2-(3,7-dimethylocta-2,6-dienyl)-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 163008567
4-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1H-quinolin-2-one
CID 5338262
2,6-dimethyl-8-phenylmethoxyoct-6-ene-2,3-diol
CID 71340836
10-[4,5-dihydroxy-2-methyl-7-(3-methylbut-2-enoxy)-10-oxo-9H-anthracen-9-yl]-2-(3,7-dimethylocta-2,6-dienyl)-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 74323877

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione?
The IUPAC name of 3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione (CID 162889151) is 3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione.
What is the SMILES notation for 3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione?
The canonical SMILES for 3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione is CC(=CCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O)CC[C@H](O)C(C)(C)O.
What is the InChIKey of 3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione?
The InChIKey is GBIUPAOEZBRMJF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28O7/c1-13(5-6-20(28)25(3,4)31)7-8-32-15-11-17-22(19(27)12-15)24(30)21-16(23(17)29)9-14(2)10-18(21)26/h7,9-12,20,26-28,31H,5-6,8H2,1-4H3/t20-/m0/s1.
What are the key properties of 3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione?
3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione has a molecular weight of 440.49 g/mol, XLogP of 3.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione is sourced from PubChem (CID 162889151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).