[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C35H46O19 — CID 162964628

About [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162964628) has the molecular formula C35H46O19 and a molecular weight of 770.73 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162964628
• Molecular Formula: C35H46O19
• Molecular Weight: 770.73 g/mol
• Exact Mass: 770.26
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C35H46O19/c1-14-24(42)26(44)28(46)33(49-14)53-31-30(52-23(41)8-5-16-3-6-18(37)20(39)11-16)22(13-36)51-35(48-10-9-17-4-7-19(38)21(40)12-17)32(31)54-34-29(47)27(45)25(43)15(2)50-34/h3-8,11-12,14-15,22,24-40,42-47H,9-10,13H2,1-2H3/t14-,15-,22+,24+,25+,26-,27-,28-,29-,30+,31-,32+,33-,34-,35+/m0/s1
• InChIKey: IGQSSJMCEJLHAO-VKLKGCASSA-N
• XLogP: -2.16
• TPSA: 304.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.73
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162964628) is [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is IGQSSJMCEJLHAO-VKLKGCASSA-N. The full InChI is InChI=1S/C35H46O19/c1-14-24(42)26(44)28(46)33(49-14)53-31-30(52-23(41)8-5-16-3-6-18(37)20(39)11-16)22(13-36)51-35(48-10-9-17-4-7-19(38)21(40)12-17)32(31)54-34-29(47)27(45)25(43)15(2)50-34/h3-8,11-12,14-15,22,24-40,42-47H,9-10,13H2,1-2H3/t14-,15-,22+,24+,25+,26-,27-,28-,29-,30+,31-,32+,33-,34-,35+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 770.73 g/mol, XLogP of -2.16, 12 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162964628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).