[(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate

C27H34O15 — CID 162948623

About [(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate

[(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate (PubChem CID 162948623) has the molecular formula C27H34O15 and a molecular weight of 598.55 g/mol. Its IUPAC name is [(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: [(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate
• PubChem CID: 162948623
• Molecular Formula: C27H34O15
• Molecular Weight: 598.55 g/mol
• Exact Mass: 598.19
• IUPAC Name: [(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OC[C@]2(O)CO[C@@H](O[C@@H]3[C@@H](OCCc4ccc(O)c(O)c4)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H]2O)ccc1O
• InChI: InChI=1S/C27H34O15/c1-37-18-9-14(3-5-16(18)30)24(35)39-11-27(36)12-40-26(23(27)34)42-22-21(33)20(32)19(10-28)41-25(22)38-7-6-13-2-4-15(29)17(31)8-13/h2-5,8-9,19-23,25-26,28-34,36H,6-7,10-12H2,1H3/t19-,20-,21+,22-,23+,25-,26-,27-/m0/s1
• InChIKey: FCDASNXDXCOVLC-SBGJUAQHSA-N
• XLogP: -1.50
• TPSA: 234.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate?

The IUPAC name of [(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate (CID 162948623) is [(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate.

What is the SMILES notation for [(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate?

The canonical SMILES for [(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OC[C@]2(O)CO[C@@H](O[C@@H]3[C@@H](OCCc4ccc(O)c(O)c4)O[C@@H](CO)[C@H](O)[C@H]3O)[C@H]2O)ccc1O.

What is the InChIKey of [(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate?

The InChIKey is FCDASNXDXCOVLC-SBGJUAQHSA-N. The full InChI is InChI=1S/C27H34O15/c1-37-18-9-14(3-5-16(18)30)24(35)39-11-27(36)12-40-26(23(27)34)42-22-21(33)20(32)19(10-28)41-25(22)38-7-6-13-2-4-15(29)17(31)8-13/h2-5,8-9,19-23,25-26,28-34,36H,6-7,10-12H2,1H3/t19-,20-,21+,22-,23+,25-,26-,27-/m0/s1.

What are the key properties of [(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate?

[(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate has a molecular weight of 598.55 g/mol, XLogP of -1.50, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S)-5-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 162948623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).