3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one

C27H34O15 — CID 175782244

IUPAC3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
SMILESO=C(CCc1ccc(O)c(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc(O)cc1O
InChIInChI=1S/C27H34O15/c28-7-15-20(35)22(37)24(39)26(41-15)17-9(1-3-11(31)18-13(33)5-10(30)6-14(18)34)2-4-12(32)19(17)27-25(40)23(38)21(36)16(8-29)42-27/h2,4-6,15-16,20-30,32-40H,1,3,7-8H2/t15-,16-,20-,21-,22+,23+,24-,25-,26?,27?/m1/s1
InChIKeyJIDJDSZDHCEJJA-RILQNMRXSA-N
MW598.55 g/mol
LogP-2.65
Rot. Bonds8

About 3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one

3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one (PubChem CID 175782244) has the molecular formula C27H34O15 and a molecular weight of 598.55 g/mol. Its IUPAC name is 3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
PubChem CID175782244
Molecular FormulaC27H34O15
Molecular Weight598.55 g/mol
Exact Mass598.19
IUPAC Name3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
SMILESO=C(CCc1ccc(O)c(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc(O)cc1O
InChIInChI=1S/C27H34O15/c28-7-15-20(35)22(37)24(39)26(41-15)17-9(1-3-11(31)18-13(33)5-10(30)6-14(18)34)2-4-12(32)19(17)27-25(40)23(38)21(36)16(8-29)42-27/h2,4-6,15-16,20-30,32-40H,1,3,7-8H2/t15-,16-,20-,21-,22+,23+,24-,25-,26?,27?/m1/s1
InChIKeyJIDJDSZDHCEJJA-RILQNMRXSA-N
XLogP-2.65
TPSA278.29 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 5-2.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Analyze 3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one with MolForge

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Related Compounds

3-[4-hydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 102039297
3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;molecular iodine
CID 158576391
3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 155890160
3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
CID 75614564
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-[2,4-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-[2,4-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
2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 162660670
1-phenyl-3-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propane-1,3-dione
CID 90657444
1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one
CID 163469369
(2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10476201
(E)-4-[5-[3-[2,4-dihydroxy-6-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-oxopropyl]-2-hydroxyanilino]-4-oxobut-2-enoic acid
CID 99947327

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one?
The IUPAC name of 3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one (CID 175782244) is 3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one.
What is the SMILES notation for 3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one?
The canonical SMILES for 3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one is O=C(CCc1ccc(O)c(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc(O)cc1O.
What is the InChIKey of 3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one?
The InChIKey is JIDJDSZDHCEJJA-RILQNMRXSA-N. The full InChI is InChI=1S/C27H34O15/c28-7-15-20(35)22(37)24(39)26(41-15)17-9(1-3-11(31)18-13(33)5-10(30)6-14(18)34)2-4-12(32)19(17)27-25(40)23(38)21(36)16(8-29)42-27/h2,4-6,15-16,20-30,32-40H,1,3,7-8H2/t15-,16-,20-,21-,22+,23+,24-,25-,26?,27?/m1/s1.
What are the key properties of 3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one?
3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one has a molecular weight of 598.55 g/mol, XLogP of -2.65, 8 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one is sourced from PubChem (CID 175782244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).