[(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate

C34H40O16 — CID 102195324

About [(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 102195324) has the molecular formula C34H40O16 and a molecular weight of 704.68 g/mol. Its IUPAC name is [(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate
• PubChem CID: 102195324
• Molecular Formula: C34H40O16
• Molecular Weight: 704.68 g/mol
• Exact Mass: 704.23
• IUPAC Name: [(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES: COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
• InChI: InChI=1S/C34H40O16/c1-44-22-9-15(10-23(45-2)29(22)40)25-18(12-49-34-31(42)28(39)21(37)13-50-34)17(5-14-8-24(46-3)30(41)32(47-4)26(14)25)11-48-33(43)16-6-19(35)27(38)20(36)7-16/h6-10,17-18,21,25,28,31,34-42H,5,11-13H2,1-4H3/t17-,18-,21+,25+,28-,31+,34+/m0/s1
• InChIKey: ZDFSLLILQMPEDW-OOVCWSEYSA-N
• XLogP: 1.48
• TPSA: 243.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.68
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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 [(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 102195324) is [(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate is COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O.

What is the InChIKey of [(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate?

The InChIKey is ZDFSLLILQMPEDW-OOVCWSEYSA-N. The full InChI is InChI=1S/C34H40O16/c1-44-22-9-15(10-23(45-2)29(22)40)25-18(12-49-34-31(42)28(39)21(37)13-50-34)17(5-14-8-24(46-3)30(41)32(47-4)26(14)25)11-48-33(43)16-6-19(35)27(38)20(36)7-16/h6-10,17-18,21,25,28,31,34-42H,5,11-13H2,1-4H3/t17-,18-,21+,25+,28-,31+,34+/m0/s1.

What are the key properties of [(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate?

[(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 704.68 g/mol, XLogP of 1.48, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 102195324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).