[(2S,3R,4S,5S,6S)-5-acetyloxy-3-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-hydroxy-4-methoxyphenyl)prop-2-enoate

C33H42O18 — CID 163094061

About [(2S,3R,4S,5S,6S)-5-acetyloxy-3-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-hydroxy-4-methoxyphenyl)prop-2-enoate

[(2S,3R,4S,5S,6S)-5-acetyloxy-3-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-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 163094061) has the molecular formula C33H42O18 and a molecular weight of 726.68 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-5-acetyloxy-3-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-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6S)-5-acetyloxy-3-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-hydroxy-4-methoxyphenyl)prop-2-enoate
• PubChem CID: 163094061
• Molecular Formula: C33H42O18
• Molecular Weight: 726.68 g/mol
• Exact Mass: 726.24
• IUPAC Name: [(2S,3R,4S,5S,6S)-5-acetyloxy-3-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-hydroxy-4-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(C=CC(=O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@@H](C)[C@@H]2OC(C)=O)cc1O
• InChI: InChI=1S/C33H42O18/c1-13-26(46-14(2)36)28(48-20(38)7-5-15-4-6-18(43-3)17(37)10-15)25(42)32(45-13)49-27-16-8-9-44-30(21(16)33(12-35)29(27)51-33)50-31-24(41)23(40)22(39)19(11-34)47-31/h4-10,13,16,19,21-32,34-35,37,39-42H,11-12H2,1-3H3/t13-,16+,19+,21+,22+,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33+/m0/s1
• InChIKey: VNKWNKHREFILFG-PGESMVBZSA-N
• XLogP: -2.19
• TPSA: 262.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.68
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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,4S,5S,6S)-5-acetyloxy-3-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-hydroxy-4-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3R,4S,5S,6S)-5-acetyloxy-3-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-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 163094061) is [(2S,3R,4S,5S,6S)-5-acetyloxy-3-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-hydroxy-4-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5S,6S)-5-acetyloxy-3-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-hydroxy-4-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5S,6S)-5-acetyloxy-3-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-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@@H](C)[C@@H]2OC(C)=O)cc1O.

What is the InChIKey of [(2S,3R,4S,5S,6S)-5-acetyloxy-3-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-hydroxy-4-methoxyphenyl)prop-2-enoate?

The InChIKey is VNKWNKHREFILFG-PGESMVBZSA-N. The full InChI is InChI=1S/C33H42O18/c1-13-26(46-14(2)36)28(48-20(38)7-5-15-4-6-18(43-3)17(37)10-15)25(42)32(45-13)49-27-16-8-9-44-30(21(16)33(12-35)29(27)51-33)50-31-24(41)23(40)22(39)19(11-34)47-31/h4-10,13,16,19,21-32,34-35,37,39-42H,11-12H2,1-3H3/t13-,16+,19+,21+,22+,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33+/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6S)-5-acetyloxy-3-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-hydroxy-4-methoxyphenyl)prop-2-enoate?

[(2S,3R,4S,5S,6S)-5-acetyloxy-3-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-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 726.68 g/mol, XLogP of -2.19, 11 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6S)-5-acetyloxy-3-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-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163094061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).