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

C29H36O15 — CID 162885897

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

[(2R,3R,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)ethoxy]-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162885897) has the molecular formula C29H36O15 and a molecular weight of 624.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)ethoxy]-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)ethoxy]-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162885897
• Molecular Formula: C29H36O15
• Molecular Weight: 624.59 g/mol
• Exact Mass: 624.21
• IUPAC Name: [(2R,3R,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)ethoxy]-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: C[C@@H]1O[C@H](O[C@@H]2[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)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/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-26-25(43-21(35)7-4-14-2-5-16(31)18(33)10-14)20(12-30)42-28(39)27(26)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/t13-,20+,22-,23+,24+,25+,26-,27+,28+,29+/m0/s1
• InChIKey: BXQFYOAXAWOHAM-XHAUGECQSA-N
• XLogP: -1.02
• TPSA: 245.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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)-5-[2-(3,4-dihydroxyphenyl)ethoxy]-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)ethoxy]-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162885897) is [(2R,3R,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)ethoxy]-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)ethoxy]-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is C[C@@H]1O[C@H](O[C@@H]2[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)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)-5-[2-(3,4-dihydroxyphenyl)ethoxy]-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is BXQFYOAXAWOHAM-XHAUGECQSA-N. The full InChI is InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-26-25(43-21(35)7-4-14-2-5-16(31)18(33)10-14)20(12-30)42-28(39)27(26)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/t13-,20+,22-,23+,24+,25+,26-,27+,28+,29+/m0/s1.

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

[(2R,3R,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)ethoxy]-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 624.59 g/mol, XLogP of -1.02, 10 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)ethoxy]-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162885897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).