1,2-Hydro-1-Oxy-3,4-Hydro-3-(1-Methoxy-2-Oxy-3,4-Dihydroxypentyl)-8,9-Dihydroxy-7-(Sec-Butyl)-Anthracene

Synonyms :
DXA

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Anthracenes

Organic compounds

Benzenoids

Anthracenes

Chemical Name

DXA

Calculated Property

kind Value Source
logP 3.01 ALOGPS
logS -3.5 ALOGPS
Water Solubility 1.27e-01 g/l ALOGPS
logP 3.72 ChemAxon
IUPAC Name (3R)-7-[(2R)-butan-2-yl]-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-1,2,3,4-tetrahydroanthracen-1-one ChemAxon
Traditional IUPAC Name DXA ChemAxon
Molecular Weight 430.4908 ChemAxon
Monoisotopic Weight 430.199153314 ChemAxon
SMILES CC[C@@H](C)C1=C(O)C2=C(O)C3=C(C[C@H](CC3=O)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C=C2C=C1 ChemAxon
Molecular Formula C24H30O7 ChemAxon
InChI InChI=1S/C24H30O7/c1-5-11(2)16-7-6-13-8-14-9-15(24(31-4)23(30)20(27)12(3)25)10-17(26)18(14)22(29)19(13)21(16)28/h6-8,11-12,15,20,24-25,27-29H,5,9-10H2,1-4H3/t11-,12-,15-,20+,24+/m1/s1 ChemAxon
InChIKey InChIKey=XGORHSPGULYMCV-HHYQQTLHSA-N ChemAxon
Polar Surface Area (PSA) 124.29 ChemAxon
Refractivity 116.22 ChemAxon
Polarizability 46.15 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 8.87 ChemAxon
pKa (strongest basic) -3.1 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon