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

C50H54O8 — CID 163008567

IUPAC10-[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
SMILESCC(C)=CCCC(C)=CCOc1cc(O)c2c(c1)C(C1c3cc(C)cc(O)c3C(=O)c3c1cc(O)c(CC=C(C)CCC=C(C)C)c3O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C50H54O8/c1-26(2)11-9-13-28(5)15-16-33-38(51)25-37-43(35-20-31(8)22-40(53)45(35)50(57)47(37)48(33)55)42-34-19-30(7)21-39(52)44(34)49(56)46-36(42)23-32(24-41(46)54)58-18-17-29(6)14-10-12-27(3)4/h11-12,15,17,19-25,42-43,51-55H,9-10,13-14,16,18H2,1-8H3
InChIKeyOYOMKXPSOXDUMB-UHFFFAOYSA-N
MW782.97 g/mol
LogP11.19
Rot. Bonds12

About 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

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 (PubChem CID 163008567) has the molecular formula C50H54O8 and a molecular weight of 782.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID163008567
Molecular FormulaC50H54O8
Molecular Weight782.97 g/mol
Exact Mass782.38
IUPAC Name10-[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
SMILESCC(C)=CCCC(C)=CCOc1cc(O)c2c(c1)C(C1c3cc(C)cc(O)c3C(=O)c3c1cc(O)c(CC=C(C)CCC=C(C)C)c3O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C50H54O8/c1-26(2)11-9-13-28(5)15-16-33-38(51)25-37-43(35-20-31(8)22-40(53)45(35)50(57)47(37)48(33)55)42-34-19-30(7)21-39(52)44(34)49(56)46-36(42)23-32(24-41(46)54)58-18-17-29(6)14-10-12-27(3)4/h11-12,15,17,19-25,42-43,51-55H,9-10,13-14,16,18H2,1-8H3
InChIKeyOYOMKXPSOXDUMB-UHFFFAOYSA-N
XLogP11.19
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.97
LogP ≤ 511.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(10S)-10-[(9S)-4,5-dihydroxy-2-methyl-7-(3-methylbut-2-enoxy)-10-oxo-9H-anthracen-9-yl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 163025924
(10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 132989105
1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone
CID 10859675
1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione
CID 85266731
(10S)-10-[(9R)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 25157563
3-[(6S)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione
CID 162889151
1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one
CID 44575185
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trimethylbenzene
CID 102457415
(3R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
CID 162935401
1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 162436832
4-(3,7-dimethylocta-2,6-dienoxy)-2-hydroxybenzoic acid
CID 54278748

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCCC(C)=CCOc1cc(O)c2c(c1)C(C1c3cc(C)cc(O)c3C(=O)c3c1cc(O)c(CC=C(C)CCC=C(C)C)c3O)c1cc(C)cc(O)c1C2=O.
What is the InChIKey of 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?
The InChIKey is OYOMKXPSOXDUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54O8/c1-26(2)11-9-13-28(5)15-16-33-38(51)25-37-43(35-20-31(8)22-40(53)45(35)50(57)47(37)48(33)55)42-34-19-30(7)21-39(52)44(34)49(56)46-36(42)23-32(24-41(46)54)58-18-17-29(6)14-10-12-27(3)4/h11-12,15,17,19-25,42-43,51-55H,9-10,13-14,16,18H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 782.97 g/mol, XLogP of 11.19, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163008567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).