(2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one

C22H24O10 — CID 11247865

IUPAC(2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one
SMILESCOc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)c1
InChIInChI=1S/C22H24O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-3,5-6,8-9,17,19,21-24,26-27,29H,4,7,10H2,1H3/t17-,19-,21-,22-/m1/s1
InChIKeyNTMBWMBWUUMBLE-JHMKDJTOSA-N
MW448.42 g/mol
LogP0.31
Rot. Bonds8

About (2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one

(2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one (PubChem CID 11247865) has the molecular formula C22H24O10 and a molecular weight of 448.42 g/mol. Its IUPAC name is (2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one.

Molecular Properties

Compound Name(2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one
PubChem CID11247865
Molecular FormulaC22H24O10
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name(2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one
SMILESCOc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)c1
InChIInChI=1S/C22H24O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-3,5-6,8-9,17,19,21-24,26-27,29H,4,7,10H2,1H3/t17-,19-,21-,22-/m1/s1
InChIKeyNTMBWMBWUUMBLE-JHMKDJTOSA-N
XLogP0.31
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 50.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-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-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,6-dihydroxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 101049645
1-[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 7059602
1-[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 162861395
1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane
CID 158803639
3-(4-hydroxyphenyl)-1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 162999931
[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 102522871
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
3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 155890160
1-azido-3-methylbutane;1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 163732285
1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 163033735
[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl nonadecanoate
CID 71716160
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate
CID 171337357

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one?
The IUPAC name of (2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one (CID 11247865) is (2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one.
What is the SMILES notation for (2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one?
The canonical SMILES for (2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one is COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)c1.
What is the InChIKey of (2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one?
The InChIKey is NTMBWMBWUUMBLE-JHMKDJTOSA-N. The full InChI is InChI=1S/C22H24O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-3,5-6,8-9,17,19,21-24,26-27,29H,4,7,10H2,1H3/t17-,19-,21-,22-/m1/s1.
What are the key properties of (2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one?
(2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one has a molecular weight of 448.42 g/mol, XLogP of 0.31, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one is sourced from PubChem (CID 11247865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).