(Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide

C25H43NO5 — CID 170047993

About (Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide

(Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide (PubChem CID 170047993) has the molecular formula C25H43NO5 and a molecular weight of 437.62 g/mol. Its IUPAC name is (Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide.

Molecular Properties

• Compound Name: (Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
• PubChem CID: 170047993
• Molecular Formula: C25H43NO5
• Molecular Weight: 437.62 g/mol
• Exact Mass: 437.31
• IUPAC Name: (Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
• SMILES: CCC(CO)CC(/C=C/C(C)=C/CC1OC(C)C(NC(=O)/C=C\C(C)O)CC1C)OC
• InChI: InChI=1S/C25H43NO5/c1-7-21(16-27)15-22(30-6)11-8-17(2)9-12-24-18(3)14-23(20(5)31-24)26-25(29)13-10-19(4)28/h8-11,13,18-24,27-28H,7,12,14-16H2,1-6H3,(H,26,29)/b11-8+,13-10-,17-9+
• InChIKey: QXBSFVBFKYQULV-XQZPPZKHSA-N
• XLogP: 3.54
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.62
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide?

The IUPAC name of (Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide (CID 170047993) is (Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide.

What is the SMILES notation for (Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide?

The canonical SMILES for (Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide is CCC(CO)CC(/C=C/C(C)=C/CC1OC(C)C(NC(=O)/C=C\C(C)O)CC1C)OC.

What is the InChIKey of (Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide?

The InChIKey is QXBSFVBFKYQULV-XQZPPZKHSA-N. The full InChI is InChI=1S/C25H43NO5/c1-7-21(16-27)15-22(30-6)11-8-17(2)9-12-24-18(3)14-23(20(5)31-24)26-25(29)13-10-19(4)28/h8-11,13,18-24,27-28H,7,12,14-16H2,1-6H3,(H,26,29)/b11-8+,13-10-,17-9+.

What are the key properties of (Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide?

(Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide has a molecular weight of 437.62 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide is sourced from PubChem (CID 170047993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).