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

C23H28O9 — CID 53260589

IUPAC1-[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
SMILESCc1cc(CCC(=O)c2c(O)cc(OC3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)ccc1O
InChIInChI=1S/C23H28O9/c1-11-6-12(2-4-15(11)25)3-5-16(26)20-17(27)8-14(9-18(20)28)32-19-7-13(10-24)21(29)23(31)22(19)30/h2,4,6,8-9,13,19,21-25,27-31H,3,5,7,10H2,1H3/t13-,19?,21-,22+,23+/m1/s1
InChIKeyGTULDRJJWDXZKP-KNNJHCBLSA-N
MW448.47 g/mol
LogP0.77
Rot. Bonds7

About 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

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 (PubChem CID 53260589) has the molecular formula C23H28O9 and a molecular weight of 448.47 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-hydroxy-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-hydroxy-3-methylphenyl)propan-1-one
PubChem CID53260589
Molecular FormulaC23H28O9
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name1-[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
SMILESCc1cc(CCC(=O)c2c(O)cc(OC3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)ccc1O
InChIInChI=1S/C23H28O9/c1-11-6-12(2-4-15(11)25)3-5-16(26)20-17(27)8-14(9-18(20)28)32-19-7-13(10-24)21(29)23(31)22(19)30/h2,4,6,8-9,13,19,21-25,27-31H,3,5,7,10H2,1H3/t13-,19?,21-,22+,23+/m1/s1
InChIKeyGTULDRJJWDXZKP-KNNJHCBLSA-N
XLogP0.77
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 50.77
H-Bond Donors ≤ 57
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-hydroxy-3-methylphenyl)propan-1-one with MolForge

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Related Compounds

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
1-[2,4-dihydroxy-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 134531852
3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 140751635
3-(3,4-dihydroxyphenyl)-1-[2,6-dihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 171363575
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
5-hydroxy-2-(4-methylphenyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
CID 58212198
4-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 59763111
3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine
CID 158576391
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-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-[hydroxy(methyl)amino]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 123688283
3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 155890160
5-hydroxy-2-phenyl-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
CID 58212199

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-hydroxy-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-hydroxy-3-methylphenyl)propan-1-one (CID 53260589) is 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.
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-hydroxy-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-hydroxy-3-methylphenyl)propan-1-one is Cc1cc(CCC(=O)c2c(O)cc(OC3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)ccc1O.
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-hydroxy-3-methylphenyl)propan-1-one?
The InChIKey is GTULDRJJWDXZKP-KNNJHCBLSA-N. The full InChI is InChI=1S/C23H28O9/c1-11-6-12(2-4-15(11)25)3-5-16(26)20-17(27)8-14(9-18(20)28)32-19-7-13(10-24)21(29)23(31)22(19)30/h2,4,6,8-9,13,19,21-25,27-31H,3,5,7,10H2,1H3/t13-,19?,21-,22+,23+/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-hydroxy-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-hydroxy-3-methylphenyl)propan-1-one has a molecular weight of 448.47 g/mol, XLogP of 0.77, 7 rotatable bonds, 7 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-hydroxy-3-methylphenyl)propan-1-one is sourced from PubChem (CID 53260589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).