(2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione

C28H34O15 — CID 162913361

IUPAC(2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
SMILESO=C1C(=C(O)/C=C/Cc2ccc(O)cc2)C(O)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[C@@H]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H34O15/c29-8-13-18(33)23(38)25(40)27(42-13)16-20(35)15(12(32)3-1-2-10-4-6-11(31)7-5-10)21(36)17(22(16)37)28-26(41)24(39)19(34)14(9-30)43-28/h1,3-7,13-14,16,18-19,23-34,36,38-41H,2,8-9H2/b3-1+,15-12?/t13-,14-,16-,18-,19-,23+,24+,25-,26-,27+,28+/m1/s1
InChIKeyPEGRKYSZSYYIGN-RZRCNNGZSA-N
MW610.57 g/mol
LogP-3.43
Rot. Bonds7

About (2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione

(2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione (PubChem CID 162913361) has the molecular formula C28H34O15 and a molecular weight of 610.57 g/mol. Its IUPAC name is (2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name(2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
PubChem CID162913361
Molecular FormulaC28H34O15
Molecular Weight610.57 g/mol
Exact Mass610.19
IUPAC Name(2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
SMILESO=C1C(=C(O)/C=C/Cc2ccc(O)cc2)C(O)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[C@@H]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H34O15/c29-8-13-18(33)23(38)25(40)27(42-13)16-20(35)15(12(32)3-1-2-10-4-6-11(31)7-5-10)21(36)17(22(16)37)28-26(41)24(39)19(34)14(9-30)43-28/h1,3-7,13-14,16,18-19,23-34,36,38-41H,2,8-9H2/b3-1+,15-12?/t13-,14-,16-,18-,19-,23+,24+,25-,26-,27+,28+/m1/s1
InChIKeyPEGRKYSZSYYIGN-RZRCNNGZSA-N
XLogP-3.43
TPSA275.13 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 5-3.43
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione with MolForge

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Related Compounds

Nothofagin
CID 21722188
Phloretin 3',5'-Di-C-glucoside
CID 10908130
Hydrangenoisde A
CID 434883
Platyphylloside
CID 9826264
Safflor Yellow A
CID 6448299
4-Coumaroylshikimic acid
CID 5280555
Carthamin
CID 135565560
1-[2,4,6-Trihydroxy-3,5-bis(beta-D-glucopyranosyl)phenyl]-3-phenyl-1-propanone
CID 51136514
Hydrangenoside C
CID 434884
Hydroxysafflor Yellow A
CID 49798103
(3~{r},4~{s},5~{r})-3-[(~{e})-3-(4-Hydroxyphenyl)prop-2-Enoyl]oxy-4,5-Bis(Oxidanyl)cyclohexene-1-Carboxylic Acid
CID 71447328
Hydragenoside A
CID 23723046

Frequently Asked Questions

What is the IUPAC name of (2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione?
The IUPAC name of (2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione (CID 162913361) is (2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione.
What is the SMILES notation for (2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione?
The canonical SMILES for (2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione is O=C1C(=C(O)/C=C/Cc2ccc(O)cc2)C(O)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[C@@H]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione?
The InChIKey is PEGRKYSZSYYIGN-RZRCNNGZSA-N. The full InChI is InChI=1S/C28H34O15/c29-8-13-18(33)23(38)25(40)27(42-13)16-20(35)15(12(32)3-1-2-10-4-6-11(31)7-5-10)21(36)17(22(16)37)28-26(41)24(39)19(34)14(9-30)43-28/h1,3-7,13-14,16,18-19,23-34,36,38-41H,2,8-9H2/b3-1+,15-12?/t13-,14-,16-,18-,19-,23+,24+,25-,26-,27+,28+/m1/s1.
What are the key properties of (2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione?
(2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione has a molecular weight of 610.57 g/mol, XLogP of -3.43, 7 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-hydroxy-6-[(E)-1-hydroxy-4-(4-hydroxyphenyl)but-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 162913361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).