1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one

C24H30O9 — CID 53260591

IUPAC1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)c2c(O)cc(OC3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)cc1C
InChIInChI=1S/C24H30O9/c1-12-7-13(4-6-19(12)32-2)3-5-16(26)21-17(27)9-15(10-18(21)28)33-20-8-14(11-25)22(29)24(31)23(20)30/h4,6-7,9-10,14,20,22-25,27-31H,3,5,8,11H2,1-2H3/t14-,20?,22-,23+,24+/m1/s1
InChIKeyQLWHUEZHDZKDCJ-SUTURRMZSA-N
MW462.50 g/mol
LogP1.07
Rot. Bonds8

About 1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one

1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one (PubChem CID 53260591) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is 1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one
PubChem CID53260591
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)c2c(O)cc(OC3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)cc1C
InChIInChI=1S/C24H30O9/c1-12-7-13(4-6-19(12)32-2)3-5-16(26)21-17(27)9-15(10-18(21)28)33-20-8-14(11-25)22(29)24(31)23(20)30/h4,6-7,9-10,14,20,22-25,27-31H,3,5,8,11H2,1-2H3/t14-,20?,22-,23+,24+/m1/s1
InChIKeyQLWHUEZHDZKDCJ-SUTURRMZSA-N
XLogP1.07
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 51.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-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-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-hydroxy-3-methylphenyl)propan-1-one
CID 53260589
1-[2,4-dihydroxy-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 134531852
1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 68519297
1-[4-[(2S,3R,4S,6S)-3-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 134576520
1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 137440192
1-[4-[(4S,6R)-3-[(2S,3R,4R,5R,6S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 58005025
1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(5-hydroxy-3,4,6-trimethyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 138506348
1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one;hydrate
CID 140861861
1-[4-(2-aminoethoxy)-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
CID 12649334
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-propoxyphenyl)propan-1-one
CID 161090757
3-methoxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybenzaldehyde
CID 167088339
3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 140751635

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one?
The IUPAC name of 1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one (CID 53260591) is 1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one?
The canonical SMILES for 1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one is COc1ccc(CCC(=O)c2c(O)cc(OC3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)cc1C.
What is the InChIKey of 1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one?
The InChIKey is QLWHUEZHDZKDCJ-SUTURRMZSA-N. The full InChI is InChI=1S/C24H30O9/c1-12-7-13(4-6-19(12)32-2)3-5-16(26)21-17(27)9-15(10-18(21)28)33-20-8-14(11-25)22(29)24(31)23(20)30/h4,6-7,9-10,14,20,22-25,27-31H,3,5,8,11H2,1-2H3/t14-,20?,22-,23+,24+/m1/s1.
What are the key properties of 1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one?
1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one has a molecular weight of 462.50 g/mol, XLogP of 1.07, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dihydroxy-4-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-methoxy-3-methylphenyl)propan-1-one is sourced from PubChem (CID 53260591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).