[(2R,3R,4S,5R,6R)-4-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate

C29H38O14 — CID 58038911

About [(2R,3R,4S,5R,6R)-4-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate

[(2R,3R,4S,5R,6R)-4-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 58038911) has the molecular formula C29H38O14 and a molecular weight of 610.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate
• PubChem CID: 58038911
• Molecular Formula: C29H38O14
• Molecular Weight: 610.61 g/mol
• Exact Mass: 610.23
• IUPAC Name: [(2R,3R,4S,5R,6R)-4-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)CCc3ccc(O)c(O)c3)[C@H]2O)[C@H](O)C[C@H]1O
• InChI: InChI=1S/C29H38O14/c1-14-19(32)12-22(35)28(41-14)43-27-25(37)23(13-40-24(36)7-4-15-2-5-17(30)20(33)10-15)42-29(26(27)38)39-9-8-16-3-6-18(31)21(34)11-16/h2-3,5-6,10-11,14,19,22-23,25-35,37-38H,4,7-9,12-13H2,1H3/t14-,19+,22+,23+,25+,26+,27-,28-,29+/m0/s1
• InChIKey: KGHOLCLVHHNFAN-MOQAAJMVSA-N
• XLogP: -0.07
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.61
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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,5R,6R)-4-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate (CID 58038911) is [(2R,3R,4S,5R,6R)-4-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)CCc3ccc(O)c(O)c3)[C@H]2O)[C@H](O)C[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate?

The InChIKey is KGHOLCLVHHNFAN-MOQAAJMVSA-N. The full InChI is InChI=1S/C29H38O14/c1-14-19(32)12-22(35)28(41-14)43-27-25(37)23(13-40-24(36)7-4-15-2-5-17(30)20(33)10-15)42-29(26(27)38)39-9-8-16-3-6-18(31)21(34)11-16/h2-3,5-6,10-11,14,19,22-23,25-35,37-38H,4,7-9,12-13H2,1H3/t14-,19+,22+,23+,25+,26+,27-,28-,29+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate?

[(2R,3R,4S,5R,6R)-4-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 610.61 g/mol, XLogP of -0.07, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4-[(2S,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 58038911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).