1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one

C21H22O4 — CID 155490509

IUPAC1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one
SMILESCOc1cc2c(c(O)c1C=CC(C)C)C(=O)c1c(O)cc(C)cc1C2
InChIInChI=1S/C21H22O4/c1-11(2)5-6-15-17(25-4)10-14-9-13-7-12(3)8-16(22)18(13)21(24)19(14)20(15)23/h5-8,10-11,22-23H,9H2,1-4H3
InChIKeyFIHZWZBEAXASKA-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.22
Rot. Bonds3

About 1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one

1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one (PubChem CID 155490509) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one.

Molecular Properties

Compound Name1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one
PubChem CID155490509
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one
SMILESCOc1cc2c(c(O)c1C=CC(C)C)C(=O)c1c(O)cc(C)cc1C2
InChIInChI=1S/C21H22O4/c1-11(2)5-6-15-17(25-4)10-14-9-13-7-12(3)8-16(22)18(13)21(24)19(14)20(15)23/h5-8,10-11,22-23H,9H2,1-4H3
InChIKeyFIHZWZBEAXASKA-UHFFFAOYSA-N
XLogP4.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

10-[4,5-dihydroxy-2-methoxy-7-methyl-3-(3-methylbut-1-enyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one
CID 73321763
1,8-dihydroxy-3-methoxy-6-methyl-2-[(2R)-2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-10H-anthracen-9-one
CID 162990870
(10R)-10-(1,8-dihydroxy-6-methyl-9-oxo-10H-anthracen-2-yl)-1,8,10-trihydroxy-3-methylanthracen-9-one
CID 163004894
1,8-dihydroxy-3-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-6-methyl-10H-anthracen-9-one
CID 44575185
3-amino-1,6,8-trihydroxy-10H-anthracen-9-one
CID 71427610
1,8-dihydroxy-2,7-di(propan-2-yl)-10H-anthracen-9-one
CID 20542345
14,19,24,26,28,30,33,34-octamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8,10,13(31),14,16(30),18,20,23,26,28,32,34-pentadecaene-4,10-diol
CID 177419561
9-hydroxy-7-methyl-1,2,3,5-tetrahydrocyclopenta[a]naphthalen-4-one
CID 159988514
5,7-dimethoxy-9,10-dihydrophenanthrene-2,4,6-triol
CID 10446799
(10S)-10-[(9S)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 25256851
(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-ethyl-1-hydroxy-6,8-dimethoxy-9-oxo-10H-anthracene-2-carboxylic acid
CID 10980786

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one?
The IUPAC name of 1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one (CID 155490509) is 1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one.
What is the SMILES notation for 1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one?
The canonical SMILES for 1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one is COc1cc2c(c(O)c1C=CC(C)C)C(=O)c1c(O)cc(C)cc1C2.
What is the InChIKey of 1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one?
The InChIKey is FIHZWZBEAXASKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-11(2)5-6-15-17(25-4)10-14-9-13-7-12(3)8-16(22)18(13)21(24)19(14)20(15)23/h5-8,10-11,22-23H,9H2,1-4H3.
What are the key properties of 1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one?
1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one has a molecular weight of 338.40 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-3-methoxy-6-methyl-2-(3-methylbut-1-enyl)-10H-anthracen-9-one is sourced from PubChem (CID 155490509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).