[(2S)-2-[(1E,3R,4S,8R,9R,10R,14S)-8-[[(4aR,6R,8aS)-2-ethenyl-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate

C33H50O11 — CID 89424212

About [(2S)-2-[(1E,3R,4S,8R,9R,10R,14S)-8-[[(4aR,6R,8aS)-2-ethenyl-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate

[(2S)-2-[(1E,3R,4S,8R,9R,10R,14S)-8-[[(4aR,6R,8aS)-2-ethenyl-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate (PubChem CID 89424212) has the molecular formula C33H50O11 and a molecular weight of 622.75 g/mol. Its IUPAC name is [(2S)-2-[(1E,3R,4S,8R,9R,10R,14S)-8-[[(4aR,6R,8aS)-2-ethenyl-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(1E,3R,4S,8R,9R,10R,14S)-8-[[(4aR,6R,8aS)-2-ethenyl-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
• PubChem CID: 89424212
• Molecular Formula: C33H50O11
• Molecular Weight: 622.75 g/mol
• Exact Mass: 622.34
• IUPAC Name: [(2S)-2-[(1E,3R,4S,8R,9R,10R,14S)-8-[[(4aR,6R,8aS)-2-ethenyl-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
• SMILES: C=CC1(C)OC[C@H]2O[C@@H](O[C@@H]3C4=C([C@H](C)COC(C)=O)C[C@H](O)[C@]4(C)/C=C4\C(CC[C@@H]4COC)[C@@H](C)[C@H]3O)C(O)C(O)[C@@H]2O1
• InChI: InChI=1S/C33H50O11/c1-8-33(6)41-15-23-29(44-33)27(37)28(38)31(42-23)43-30-25-21(16(2)13-40-18(4)34)11-24(35)32(25,5)12-22-19(14-39-7)9-10-20(22)17(3)26(30)36/h8,12,16-17,19-20,23-24,26-31,35-38H,1,9-11,13-15H2,2-7H3/b22-12-/t16-,17-,19-,20?,23-,24+,26-,27?,28?,29-,30-,31+,32+,33?/m1/s1
• InChIKey: OMHPTYLCIXYQOE-WDZCNWMRSA-N
• XLogP: 2.01
• TPSA: 153.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.75
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1E,3R,4S,8R,9R,10R,14S)-8-[[(4aR,6R,8aS)-2-ethenyl-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?

The IUPAC name of [(2S)-2-[(1E,3R,4S,8R,9R,10R,14S)-8-[[(4aR,6R,8aS)-2-ethenyl-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate (CID 89424212) is [(2S)-2-[(1E,3R,4S,8R,9R,10R,14S)-8-[[(4aR,6R,8aS)-2-ethenyl-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate.

What is the SMILES notation for [(2S)-2-[(1E,3R,4S,8R,9R,10R,14S)-8-[[(4aR,6R,8aS)-2-ethenyl-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?

The canonical SMILES for [(2S)-2-[(1E,3R,4S,8R,9R,10R,14S)-8-[[(4aR,6R,8aS)-2-ethenyl-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate is C=CC1(C)OC[C@H]2O[C@@H](O[C@@H]3C4=C([C@H](C)COC(C)=O)C[C@H](O)[C@]4(C)/C=C4\C(CC[C@@H]4COC)[C@@H](C)[C@H]3O)C(O)C(O)[C@@H]2O1.

What is the InChIKey of [(2S)-2-[(1E,3R,4S,8R,9R,10R,14S)-8-[[(4aR,6R,8aS)-2-ethenyl-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?

The InChIKey is OMHPTYLCIXYQOE-WDZCNWMRSA-N. The full InChI is InChI=1S/C33H50O11/c1-8-33(6)41-15-23-29(44-33)27(37)28(38)31(42-23)43-30-25-21(16(2)13-40-18(4)34)11-24(35)32(25,5)12-22-19(14-39-7)9-10-20(22)17(3)26(30)36/h8,12,16-17,19-20,23-24,26-31,35-38H,1,9-11,13-15H2,2-7H3/b22-12-/t16-,17-,19-,20?,23-,24+,26-,27?,28?,29-,30-,31+,32+,33?/m1/s1.

What are the key properties of [(2S)-2-[(1E,3R,4S,8R,9R,10R,14S)-8-[[(4aR,6R,8aS)-2-ethenyl-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?

[(2S)-2-[(1E,3R,4S,8R,9R,10R,14S)-8-[[(4aR,6R,8aS)-2-ethenyl-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate has a molecular weight of 622.75 g/mol, XLogP of 2.01, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(1E,3R,4S,8R,9R,10R,14S)-8-[[(4aR,6R,8aS)-2-ethenyl-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate is sourced from PubChem (CID 89424212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).