[(2S,3R,4S,5S)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C32H38O17 — CID 162946497

About [(2S,3R,4S,5S)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2S,3R,4S,5S)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162946497) has the molecular formula C32H38O17 and a molecular weight of 694.64 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162946497
• Molecular Formula: C32H38O17
• Molecular Weight: 694.64 g/mol
• Exact Mass: 694.21
• IUPAC Name: [(2S,3R,4S,5S)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OC[C@@H]2O[C@@](CO)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)C=Cc3ccc(O)c(OC)c3)[C@@H]2O)ccc1O
• InChI: InChI=1S/C32H38O17/c1-43-20-11-16(3-7-18(20)35)5-9-24(37)45-14-23-27(40)30(47-25(38)10-6-17-4-8-19(36)21(12-17)44-2)32(15-34,48-23)49-31-29(42)28(41)26(39)22(13-33)46-31/h3-12,22-23,26-31,33-36,39-42H,13-15H2,1-2H3/t22-,23+,26-,27-,28+,29-,30+,31+,32+/m1/s1
• InChIKey: ZPIDHNQIWCJXAS-AXQXPLINSA-N
• XLogP: -1.44
• TPSA: 260.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.64
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3R,4S,5S)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162946497) is [(2S,3R,4S,5S)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5S)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5S)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC[C@@H]2O[C@@](CO)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)C=Cc3ccc(O)c(OC)c3)[C@@H]2O)ccc1O.

What is the InChIKey of [(2S,3R,4S,5S)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is ZPIDHNQIWCJXAS-AXQXPLINSA-N. The full InChI is InChI=1S/C32H38O17/c1-43-20-11-16(3-7-18(20)35)5-9-24(37)45-14-23-27(40)30(47-25(38)10-6-17-4-8-19(36)21(12-17)44-2)32(15-34,48-23)49-31-29(42)28(41)26(39)22(13-33)46-31/h3-12,22-23,26-31,33-36,39-42H,13-15H2,1-2H3/t22-,23+,26-,27-,28+,29-,30+,31+,32+/m1/s1.

What are the key properties of [(2S,3R,4S,5S)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[(2S,3R,4S,5S)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 694.64 g/mol, XLogP of -1.44, 13 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S)-3-hydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-5-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162946497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).