[3-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C30H38ClNO9 — CID 70669057

About [3-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

[3-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 70669057) has the molecular formula C30H38ClNO9 and a molecular weight of 592.09 g/mol. Its IUPAC name is [3-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [3-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
• PubChem CID: 70669057
• Molecular Formula: C30H38ClNO9
• Molecular Weight: 592.09 g/mol
• Exact Mass: 591.22
• IUPAC Name: [3-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
• SMILES: O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)OCc1cccc(CON(O)O)c1
• InChI: InChI=1S/C30H38ClNO9/c31-23-9-6-10-25(16-23)39-20-24(33)13-14-27-26(28(34)17-29(27)35)11-3-1-2-4-12-30(36)40-18-21-7-5-8-22(15-21)19-41-32(37)38/h1,3,5-10,13-16,24,26-29,33-35,37-38H,2,4,11-12,17-20H2/b3-1-,14-13+/t24-,26-,27-,28+,29-/m1/s1
• InChIKey: KBBKZIIMKTTWLN-RXCBWOSTSA-N
• XLogP: 4.37
• TPSA: 149.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.09
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

The IUPAC name of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 70669057) is [3-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

What is the SMILES notation for [3-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

The canonical SMILES for [3-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)OCc1cccc(CON(O)O)c1.

What is the InChIKey of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

The InChIKey is KBBKZIIMKTTWLN-RXCBWOSTSA-N. The full InChI is InChI=1S/C30H38ClNO9/c31-23-9-6-10-25(16-23)39-20-24(33)13-14-27-26(28(34)17-29(27)35)11-3-1-2-4-12-30(36)40-18-21-7-5-8-22(15-21)19-41-32(37)38/h1,3,5-10,13-16,24,26-29,33-35,37-38H,2,4,11-12,17-20H2/b3-1-,14-13+/t24-,26-,27-,28+,29-/m1/s1.

What are the key properties of [3-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?

[3-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 592.09 g/mol, XLogP of 4.37, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 70669057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).