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

C31H40O16 — CID 25171736

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

[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 25171736) has the molecular formula C31H40O16 and a molecular weight of 668.64 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 25171736
• Molecular Formula: C31H40O16
• Molecular Weight: 668.64 g/mol
• Exact Mass: 668.23
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CCOC(CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)c1ccc(O)c(O)c1
• InChI: InChI=1S/C31H40O16/c1-3-42-21(16-6-8-18(33)20(35)11-16)12-44-30-28(41)29(47-31-27(40)26(39)24(37)14(2)45-31)25(38)22(46-30)13-43-23(36)9-5-15-4-7-17(32)19(34)10-15/h4-11,14,21-22,24-35,37-41H,3,12-13H2,1-2H3/b9-5+/t14-,21?,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1
• InChIKey: OSAYOEWJZJTZJK-RDQPQBPVSA-N
• XLogP: -0.48
• TPSA: 254.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.64
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 25171736) is [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CCOC(CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)c1ccc(O)c(O)c1.

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

The InChIKey is OSAYOEWJZJTZJK-RDQPQBPVSA-N. The full InChI is InChI=1S/C31H40O16/c1-3-42-21(16-6-8-18(33)20(35)11-16)12-44-30-28(41)29(47-31-27(40)26(39)24(37)14(2)45-31)25(38)22(46-30)13-43-23(36)9-5-15-4-7-17(32)19(34)10-15/h4-11,14,21-22,24-35,37-41H,3,12-13H2,1-2H3/b9-5+/t14-,21?,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1.

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

[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 668.64 g/mol, XLogP of -0.48, 12 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 25171736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).