[(3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C30H38O14 — CID 131973058

About [(3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 131973058) has the molecular formula C30H38O14 and a molecular weight of 622.62 g/mol. Its IUPAC name is [(3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 131973058
• Molecular Formula: C30H38O14
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.23
• IUPAC Name: [(3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: Cc1ccc(CCO[C@@H]2OC(CO)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O)C2O[C@@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)cc1O
• InChI: InChI=1S/C30H38O14/c1-14-3-4-17(11-19(14)33)9-10-40-30-28(44-29-25(38)24(37)23(36)15(2)41-29)26(39)27(21(13-31)42-30)43-22(35)8-6-16-5-7-18(32)20(34)12-16/h3-8,11-12,15,21,23-34,36-39H,9-10,13H2,1-2H3/b8-6+/t15?,21?,23-,24?,25+,26+,27-,28?,29+,30-/m1/s1
• InChIKey: PDIKVEZLASCTGA-DSILLVFHSA-N
• XLogP: -0.41
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	-0.41
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 131973058) is [(3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is Cc1ccc(CCO[C@@H]2OC(CO)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O)C2O[C@@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)cc1O.

What is the InChIKey of [(3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is PDIKVEZLASCTGA-DSILLVFHSA-N. The full InChI is InChI=1S/C30H38O14/c1-14-3-4-17(11-19(14)33)9-10-40-30-28(44-29-25(38)24(37)23(36)15(2)41-29)26(39)27(21(13-31)42-30)43-22(35)8-6-16-5-7-18(32)20(34)12-16/h3-8,11-12,15,21,23-34,36-39H,9-10,13H2,1-2H3/b8-6+/t15?,21?,23-,24?,25+,26+,27-,28?,29+,30-/m1/s1.

What are the key properties of [(3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 622.62 g/mol, XLogP of -0.41, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6R)-4-hydroxy-2-(hydroxymethyl)-6-[2-(3-hydroxy-4-methylphenyl)ethoxy]-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 131973058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).