[(2S,3R,4R,5S,6S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C39H44O20 — CID 162934178

About [(2S,3R,4R,5S,6S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S,3R,4R,5S,6S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162934178) has the molecular formula C39H44O20 and a molecular weight of 832.76 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162934178
• Molecular Formula: C39H44O20
• Molecular Weight: 832.76 g/mol
• Exact Mass: 832.24
• IUPAC Name: [(2S,3R,4R,5S,6S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H]1O
• InChI: InChI=1S/C39H44O20/c1-16-28(48)33(55-25(46)8-4-17-2-6-20(42)22(44)12-17)34(56-26(47)9-5-18-3-7-21(43)23(45)13-18)38(53-16)57-32-19-10-11-52-36(27(19)39(15-41)35(32)59-39)58-37-31(51)30(50)29(49)24(14-40)54-37/h2-13,16,19,24,27-38,40-45,48-51H,14-15H2,1H3/t16-,19+,24+,27+,28-,29+,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+/m0/s1
• InChIKey: KHFFJEIOVZPCNE-WNAHTHASSA-N
• XLogP: -1.39
• TPSA: 313.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.76
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3R,4R,5S,6S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162934178) is [(2S,3R,4R,5S,6S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H](OC(=O)C=Cc2ccc(O)c(O)c2)[C@H]1O.

What is the InChIKey of [(2S,3R,4R,5S,6S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is KHFFJEIOVZPCNE-WNAHTHASSA-N. The full InChI is InChI=1S/C39H44O20/c1-16-28(48)33(55-25(46)8-4-17-2-6-20(42)22(44)12-17)34(56-26(47)9-5-18-3-7-21(43)23(45)13-18)38(53-16)57-32-19-10-11-52-36(27(19)39(15-41)35(32)59-39)58-37-31(51)30(50)29(49)24(14-40)54-37/h2-13,16,19,24,27-38,40-45,48-51H,14-15H2,1H3/t16-,19+,24+,27+,28-,29+,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2S,3R,4R,5S,6S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 832.76 g/mol, XLogP of -1.39, 12 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5-hydroxy-2-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]-6-methyloxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162934178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).