cis-(2S,4S)-2-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione

C34H38O17 — CID 163169092

About cis-(2S,4S)-2-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione

cis-(2S,4S)-2-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione (PubChem CID 163169092) has the molecular formula C34H38O17 and a molecular weight of 718.66 g/mol. Its IUPAC name is cis-(2S,4S)-2-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione.

Molecular Properties

• Compound Name: cis-(2S,4S)-2-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione
• PubChem CID: 163169092
• Molecular Formula: C34H38O17
• Molecular Weight: 718.66 g/mol
• Exact Mass: 718.21
• IUPAC Name: cis-(2S,4S)-2-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione
• SMILES: O=C1C(=C(O)C=Cc2ccc(O)cc2)C(=O)[C@](Cc2ccc(O)cc2)([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[C@@]1(O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C34H38O17/c35-12-19-22(40)24(42)26(44)30(50-19)33(11-15-3-8-17(38)9-4-15)28(46)21(18(39)10-5-14-1-6-16(37)7-2-14)29(47)34(49,32(33)48)31-27(45)25(43)23(41)20(13-36)51-31/h1-10,19-20,22-27,30-31,35-45,49H,11-13H2/t19-,20-,22-,23-,24+,25+,26-,27-,30+,31+,33-,34+/m1/s1
• InChIKey: LJFXISDDRADUAD-LCUXKECQSA-N
• XLogP: -3.71
• TPSA: 312.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.66
LogP ≤ 5	-3.71
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(2S,4S)-2-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione?

The IUPAC name of cis-(2S,4S)-2-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione (CID 163169092) is cis-(2S,4S)-2-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione.

What is the SMILES notation for cis-(2S,4S)-2-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione?

The canonical SMILES for cis-(2S,4S)-2-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione is O=C1C(=C(O)C=Cc2ccc(O)cc2)C(=O)[C@](Cc2ccc(O)cc2)([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)[C@@]1(O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of cis-(2S,4S)-2-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione?

The InChIKey is LJFXISDDRADUAD-LCUXKECQSA-N. The full InChI is InChI=1S/C34H38O17/c35-12-19-22(40)24(42)26(44)30(50-19)33(11-15-3-8-17(38)9-4-15)28(46)21(18(39)10-5-14-1-6-16(37)7-2-14)29(47)34(49,32(33)48)31-27(45)25(43)23(41)20(13-36)51-31/h1-10,19-20,22-27,30-31,35-45,49H,11-13H2/t19-,20-,22-,23-,24+,25+,26-,27-,30+,31+,33-,34+/m1/s1.

What are the key properties of cis-(2S,4S)-2-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione?

cis-(2S,4S)-2-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione has a molecular weight of 718.66 g/mol, XLogP of -3.71, 8 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2S,4S)-2-hydroxy-6-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(4-hydroxyphenyl)methyl]-2,4-bis[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexane-1,3,5-trione is sourced from PubChem (CID 163169092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).