[(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate

C30H30O12 — CID 162931634

About [(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate

[(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 162931634) has the molecular formula C30H30O12 and a molecular weight of 582.56 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 162931634
• Molecular Formula: C30H30O12
• Molecular Weight: 582.56 g/mol
• Exact Mass: 582.17
• IUPAC Name: [(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
• SMILES: O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)O[C@@H](CO)[C@H](O)[C@H]1O
• InChI: InChI=1S/C30H30O12/c31-14-24-26(37)27(38)29(42-25(36)9-6-15-4-2-1-3-5-15)30(41-24)40-23-13-18-20(34)11-17(32)12-22(18)39-28(23)16-7-8-19(33)21(35)10-16/h1-12,23-24,26-35,37-38H,13-14H2/b9-6+/t23-,24-,26-,27+,28+,29-,30-/m0/s1
• InChIKey: SKGHMIPXASYQPA-YMDYYRTPSA-N
• XLogP: 1.63
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	582.56
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate (CID 162931634) is [(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)O[C@@H](CO)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate?

The InChIKey is SKGHMIPXASYQPA-YMDYYRTPSA-N. The full InChI is InChI=1S/C30H30O12/c31-14-24-26(37)27(38)29(42-25(36)9-6-15-4-2-1-3-5-15)30(41-24)40-23-13-18-20(34)11-17(32)12-22(18)39-28(23)16-7-8-19(33)21(35)10-16/h1-12,23-24,26-35,37-38H,13-14H2/b9-6+/t23-,24-,26-,27+,28+,29-,30-/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate?

[(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 582.56 g/mol, XLogP of 1.63, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 162931634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).