[(2S,3S,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C29H36O16 — CID 162883421

About [(2S,3S,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S,3S,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162883421) has the molecular formula C29H36O16 and a molecular weight of 640.59 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162883421
• Molecular Formula: C29H36O16
• Molecular Weight: 640.59 g/mol
• Exact Mass: 640.20
• IUPAC Name: [(2S,3S,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: C[C@H]1O[C@H](OC[C@@H]2O[C@@H](OC[C@@H](O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C29H36O16/c1-12-22(36)23(37)25(39)28(43-12)42-11-20-27(45-21(35)7-3-13-2-5-15(30)17(32)8-13)24(38)26(40)29(44-20)41-10-19(34)14-4-6-16(31)18(33)9-14/h2-9,12,19-20,22-34,36-40H,10-11H2,1H3/t12-,19-,20+,22+,23-,24-,25-,26-,27-,28+,29-/m1/s1
• InChIKey: IAXBXCJUSPUULA-LSJUFHJLSA-N
• XLogP: -1.52
• TPSA: 265.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.59
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	10
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 [(2S,3S,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3S,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162883421) is [(2S,3S,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2S,3S,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is C[C@H]1O[C@H](OC[C@@H]2O[C@@H](OC[C@@H](O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is IAXBXCJUSPUULA-LSJUFHJLSA-N. The full InChI is InChI=1S/C29H36O16/c1-12-22(36)23(37)25(39)28(43-12)42-11-20-27(45-21(35)7-3-13-2-5-15(30)17(32)8-13)24(38)26(40)29(44-20)41-10-19(34)14-4-6-16(31)18(33)9-14/h2-9,12,19-20,22-34,36-40H,10-11H2,1H3/t12-,19-,20+,22+,23-,24-,25-,26-,27-,28+,29-/m1/s1.

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

[(2S,3S,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 640.59 g/mol, XLogP of -1.52, 10 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162883421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).