[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate

C30H36O17 — CID 154828246

About [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate

[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate (PubChem CID 154828246) has the molecular formula C30H36O17 and a molecular weight of 668.60 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate
• PubChem CID: 154828246
• Molecular Formula: C30H36O17
• Molecular Weight: 668.60 g/mol
• Exact Mass: 668.20
• IUPAC Name: [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate
• SMILES: COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](CO)O[C@]2(CO)O[C@@H]2O[C@@H](COC(=O)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
• InChI: InChI=1S/C30H36O17/c1-41-17-9-14(10-18(42-2)22(17)35)3-8-21(34)45-27-24(37)19(11-31)46-30(27,13-32)47-29-26(39)25(38)23(36)20(44-29)12-43-28(40)15-4-6-16(33)7-5-15/h3-10,19-20,23-27,29,31-33,35-39H,11-13H2,1-2H3/b8-3+/t19-,20-,23-,24-,25+,26-,27+,29-,30+/m0/s1
• InChIKey: HBYKIOIUVMDUIK-IXAOPHTOSA-N
• XLogP: -1.84
• TPSA: 260.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.60
LogP ≤ 5	-1.84
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,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate?

The IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate (CID 154828246) is [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate is COc1cc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](CO)O[C@]2(CO)O[C@@H]2O[C@@H](COC(=O)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O.

What is the InChIKey of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate?

The InChIKey is HBYKIOIUVMDUIK-IXAOPHTOSA-N. The full InChI is InChI=1S/C30H36O17/c1-41-17-9-14(10-18(42-2)22(17)35)3-8-21(34)45-27-24(37)19(11-31)46-30(27,13-32)47-29-26(39)25(38)23(36)20(44-29)12-43-28(40)15-4-6-16(33)7-5-15/h3-10,19-20,23-27,29,31-33,35-39H,11-13H2,1-2H3/b8-3+/t19-,20-,23-,24-,25+,26-,27+,29-,30+/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate?

[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate has a molecular weight of 668.60 g/mol, XLogP of -1.84, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 154828246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).