[4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate

C29H45NO8 — CID 70669084

About [4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate

[4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate (PubChem CID 70669084) has the molecular formula C29H45NO8 and a molecular weight of 535.68 g/mol. Its IUPAC name is [4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
• PubChem CID: 70669084
• Molecular Formula: C29H45NO8
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.31
• IUPAC Name: [4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
• SMILES: CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)Oc2ccc(CON(O)O)cc2)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C29H45NO8/c1-2-3-4-5-8-11-23(31)16-19-26-25(27(32)20-28(26)33)12-9-6-7-10-13-29(34)38-24-17-14-22(15-18-24)21-37-30(35)36/h6,9,14-15,17-18,25-28,32-33,35-36H,2-5,7-8,10-13,16,19-21H2,1H3/b9-6-/t25-,26-,27+,28-/m1/s1
• InChIKey: QPXFYQIKWAXGDB-JYOWYFRYSA-N
• XLogP: 5.29
• TPSA: 136.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?

The IUPAC name of [4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate (CID 70669084) is [4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate.

What is the SMILES notation for [4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?

The canonical SMILES for [4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate is CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)Oc2ccc(CON(O)O)cc2)[C@@H](O)C[C@H]1O.

What is the InChIKey of [4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?

The InChIKey is QPXFYQIKWAXGDB-JYOWYFRYSA-N. The full InChI is InChI=1S/C29H45NO8/c1-2-3-4-5-8-11-23(31)16-19-26-25(27(32)20-28(26)33)12-9-6-7-10-13-29(34)38-24-17-14-22(15-18-24)21-37-30(35)36/h6,9,14-15,17-18,25-28,32-33,35-36H,2-5,7-8,10-13,16,19-21H2,1H3/b9-6-/t25-,26-,27+,28-/m1/s1.

What are the key properties of [4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate?

[4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate has a molecular weight of 535.68 g/mol, XLogP of 5.29, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(dihydroxyamino)oxymethyl]phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70669084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).