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

C29H36O15 — CID 162890078

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

[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162890078) has the molecular formula C29H36O15 and a molecular weight of 624.59 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162890078
• Molecular Formula: C29H36O15
• Molecular Weight: 624.59 g/mol
• Exact Mass: 624.21
• IUPAC Name: [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@@H]2COC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)44-27-20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(39)24(27)37)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
• InChIKey: PZUOYDXGZBHGLC-QJDQKFITSA-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,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162890078) is [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@@H]2COC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

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

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

[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 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,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162890078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).