[(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,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]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate

C32H40O16 — CID 10508744

About [(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,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]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate

[(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,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]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 10508744) has the molecular formula C32H40O16 and a molecular weight of 680.66 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,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]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,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]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 10508744
• Molecular Formula: C32H40O16
• Molecular Weight: 680.66 g/mol
• Exact Mass: 680.23
• IUPAC Name: [(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,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]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate
• SMILES: CC(=O)O[C@H]1[C@H](O)[C@H](O[C@H]2C3C=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3[C@@]3(CO)O[C@@H]23)O[C@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C32H40O16/c1-14-25(45-19(36)9-8-16-6-4-3-5-7-16)27(43-15(2)35)24(40)31(42-14)46-26-17-10-11-41-29(20(17)32(13-34)28(26)48-32)47-30-23(39)22(38)21(37)18(12-33)44-30/h3-11,14,17-18,20-31,33-34,37-40H,12-13H2,1-2H3/b9-8+/t14-,17?,18-,20?,21-,22+,23-,24+,25+,26+,27+,28+,29?,30+,31+,32-/m1/s1
• InChIKey: WUGDNVYHMVWTAP-YZSUSPFPSA-N
• XLogP: -1.90
• TPSA: 232.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.66
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 [(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,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]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,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]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate (CID 10508744) is [(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,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]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,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]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,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]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate is CC(=O)O[C@H]1[C@H](O)[C@H](O[C@H]2C3C=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3[C@@]3(CO)O[C@@H]23)O[C@H](C)[C@@H]1OC(=O)/C=C/c1ccccc1.

What is the InChIKey of [(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,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]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate?

The InChIKey is WUGDNVYHMVWTAP-YZSUSPFPSA-N. The full InChI is InChI=1S/C32H40O16/c1-14-25(45-19(36)9-8-16-6-4-3-5-7-16)27(43-15(2)35)24(40)31(42-14)46-26-17-10-11-41-29(20(17)32(13-34)28(26)48-32)47-30-23(39)22(38)21(37)18(12-33)44-30/h3-11,14,17-18,20-31,33-34,37-40H,12-13H2,1-2H3/b9-8+/t14-,17?,18-,20?,21-,22+,23-,24+,25+,26+,27+,28+,29?,30+,31+,32-/m1/s1.

What are the key properties of [(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,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]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate?

[(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,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]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 680.66 g/mol, XLogP of -1.90, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6S)-4-acetyloxy-5-hydroxy-6-[[(2S,4S,5S,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]-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 10508744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).