[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C29H30O17 — CID 102469980

About [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 102469980) has the molecular formula C29H30O17 and a molecular weight of 650.54 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• PubChem CID: 102469980
• Molecular Formula: C29H30O17
• Molecular Weight: 650.54 g/mol
• Exact Mass: 650.15
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES: COc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(OC)c1OC
• InChI: InChI=1S/C29H30O17/c1-40-18-8-13(9-19(41-2)25(18)42-3)44-29-26(46-28(39)12-6-16(32)22(35)17(33)7-12)24(37)23(36)20(45-29)10-43-27(38)11-4-14(30)21(34)15(31)5-11/h4-9,20,23-24,26,29-37H,10H2,1-3H3/t20-,23-,24+,26-,29-/m1/s1
• InChIKey: HGBGRHUFMIOHAP-QAJMKMLOSA-N
• XLogP: 0.85
• TPSA: 260.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.54
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 102469980) is [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is COc1cc(O[C@@H]2O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(OC)c1OC.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The InChIKey is HGBGRHUFMIOHAP-QAJMKMLOSA-N. The full InChI is InChI=1S/C29H30O17/c1-40-18-8-13(9-19(41-2)25(18)42-3)44-29-26(46-28(39)12-6-16(32)22(35)17(33)7-12)24(37)23(36)20(45-29)10-43-27(38)11-4-14(30)21(34)15(31)5-11/h4-9,20,23-24,26,29-37H,10H2,1-3H3/t20-,23-,24+,26-,29-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 650.54 g/mol, XLogP of 0.85, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 102469980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).