[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate

C32H58O10 — CID 138296807

About [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate

[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate (PubChem CID 138296807) has the molecular formula C32H58O10 and a molecular weight of 602.81 g/mol. Its IUPAC name is [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate.

Molecular Properties

• Compound Name: [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate
• PubChem CID: 138296807
• Molecular Formula: C32H58O10
• Molecular Weight: 602.81 g/mol
• Exact Mass: 602.40
• IUPAC Name: [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(C)=O)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C32H58O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(35)41-26(23-39-25(2)34)24-40-32-31(38)30(37)29(36)27(22-33)42-32/h11-12,26-27,29-33,36-38H,3-10,13-24H2,1-2H3/b12-11-
• InChIKey: XJIWOAFGFPQWJY-QXMHVHEDSA-N
• XLogP: 4.49
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.81
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate?

The IUPAC name of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate (CID 138296807) is [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate.

What is the SMILES notation for [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate?

The canonical SMILES for [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(C)=O)COC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate?

The InChIKey is XJIWOAFGFPQWJY-QXMHVHEDSA-N. The full InChI is InChI=1S/C32H58O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(35)41-26(23-39-25(2)34)24-40-32-31(38)30(37)29(36)27(22-33)42-32/h11-12,26-27,29-33,36-38H,3-10,13-24H2,1-2H3/b12-11-.

What are the key properties of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate?

[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate has a molecular weight of 602.81 g/mol, XLogP of 4.49, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate is sourced from PubChem (CID 138296807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).