[5-acetyloxy-3-hydroxy-2-methyl-6-[[10-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] 3-phenylprop-2-enoate

C32H40O15 — CID 163011381

About [5-acetyloxy-3-hydroxy-2-methyl-6-[[10-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] 3-phenylprop-2-enoate

[5-acetyloxy-3-hydroxy-2-methyl-6-[[10-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] 3-phenylprop-2-enoate (PubChem CID 163011381) has the molecular formula C32H40O15 and a molecular weight of 664.66 g/mol. Its IUPAC name is [5-acetyloxy-3-hydroxy-2-methyl-6-[[10-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [5-acetyloxy-3-hydroxy-2-methyl-6-[[10-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] 3-phenylprop-2-enoate
• PubChem CID: 163011381
• Molecular Formula: C32H40O15
• Molecular Weight: 664.66 g/mol
• Exact Mass: 664.24
• IUPAC Name: [5-acetyloxy-3-hydroxy-2-methyl-6-[[10-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] 3-phenylprop-2-enoate
• SMILES: CC(=O)OC1C(OC2C3C=COC(OC4C(O)C(O)C(O)C(O)C4CO)C3C3OC23)OC(C)C(O)C1OC(=O)C=Cc1ccccc1
• InChI: InChI=1S/C32H40O15/c1-13-20(36)28(44-18(35)9-8-15-6-4-3-5-7-15)30(43-14(2)34)32(42-13)47-26-16-10-11-41-31(19(16)27-29(26)45-27)46-25-17(12-33)21(37)22(38)23(39)24(25)40/h3-11,13,16-17,19-33,36-40H,12H2,1-2H3
• InChIKey: PODSZKKKICCJAM-UHFFFAOYSA-N
• XLogP: -1.63
• TPSA: 223.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.66
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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 [5-acetyloxy-3-hydroxy-2-methyl-6-[[10-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] 3-phenylprop-2-enoate?

The IUPAC name of [5-acetyloxy-3-hydroxy-2-methyl-6-[[10-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] 3-phenylprop-2-enoate (CID 163011381) is [5-acetyloxy-3-hydroxy-2-methyl-6-[[10-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] 3-phenylprop-2-enoate.

What is the SMILES notation for [5-acetyloxy-3-hydroxy-2-methyl-6-[[10-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] 3-phenylprop-2-enoate?

The canonical SMILES for [5-acetyloxy-3-hydroxy-2-methyl-6-[[10-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] 3-phenylprop-2-enoate is CC(=O)OC1C(OC2C3C=COC(OC4C(O)C(O)C(O)C(O)C4CO)C3C3OC23)OC(C)C(O)C1OC(=O)C=Cc1ccccc1.

What is the InChIKey of [5-acetyloxy-3-hydroxy-2-methyl-6-[[10-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] 3-phenylprop-2-enoate?

The InChIKey is PODSZKKKICCJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O15/c1-13-20(36)28(44-18(35)9-8-15-6-4-3-5-7-15)30(43-14(2)34)32(42-13)47-26-16-10-11-41-31(19(16)27-29(26)45-27)46-25-17(12-33)21(37)22(38)23(39)24(25)40/h3-11,13,16-17,19-33,36-40H,12H2,1-2H3.

What are the key properties of [5-acetyloxy-3-hydroxy-2-methyl-6-[[10-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] 3-phenylprop-2-enoate?

[5-acetyloxy-3-hydroxy-2-methyl-6-[[10-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] 3-phenylprop-2-enoate has a molecular weight of 664.66 g/mol, XLogP of -1.63, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetyloxy-3-hydroxy-2-methyl-6-[[10-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 163011381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).