1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one

C21H24O4 — CID 70270216

IUPAC1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one
SMILESCCCCCC(OC)C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIInChI=1S/C21H24O4/c1-3-4-5-12-17(25-2)18-13-8-6-10-15(22)19(13)21(24)20-14(18)9-7-11-16(20)23/h6-11,17-18,22-23H,3-5,12H2,1-2H3
InChIKeyTYZJHLKMXWCWKL-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.37
Rot. Bonds6

About 1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one

1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one (PubChem CID 70270216) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one.

Molecular Properties

Compound Name1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one
PubChem CID70270216
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one
SMILESCCCCCC(OC)C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIInChI=1S/C21H24O4/c1-3-4-5-12-17(25-2)18-13-8-6-10-15(22)19(13)21(24)20-14(18)9-7-11-16(20)23/h6-11,17-18,22-23H,3-5,12H2,1-2H3
InChIKeyTYZJHLKMXWCWKL-UHFFFAOYSA-N
XLogP4.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one 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-10-(5-methoxy-5-phenylpentyl)-10H-anthracen-9-one
CID 67581756
3-butyl-7-hydroxy-3H-2-benzofuran-1-one
CID 10679779
1-(9H-fluoren-9-yl)pentyl formate
CID 57002475
2-undecan-5-ylbenzene-1,3-diol
CID 67418377
methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate
CID 6566714
2,3,4-triethoxy-1-[1-(2,3,4-triethoxy-1H-inden-1-yl)decyl]-1H-indene
CID 150828913
2-(9H-fluoren-9-ylmethoxycarbonyl)heptanoic acid
CID 163288654
2-(1,1,1-trimethoxydecan-2-yl)phenol
CID 150274664
N-heptan-2-yl-2,6-dihydroxybenzamide
CID 103748986
benzene-1,2,3-triol;tris(octane-1-sulfonic acid)
CID 173082266
2-hydroxy-N-octan-2-ylbenzenesulfonamide
CID 81241205
4-dodecyl-1,8-dihydroxy-10H-anthracen-9-one
CID 20542347

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one?
The IUPAC name of 1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one (CID 70270216) is 1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one.
What is the SMILES notation for 1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one?
The canonical SMILES for 1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one is CCCCCC(OC)C1c2cccc(O)c2C(=O)c2c(O)cccc21.
What is the InChIKey of 1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one?
The InChIKey is TYZJHLKMXWCWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-3-4-5-12-17(25-2)18-13-8-6-10-15(22)19(13)21(24)20-14(18)9-7-11-16(20)23/h6-11,17-18,22-23H,3-5,12H2,1-2H3.
What are the key properties of 1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one?
1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one has a molecular weight of 340.42 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-10-(1-methoxyhexyl)-10H-anthracen-9-one is sourced from PubChem (CID 70270216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).