ML 858

C₁₅H₂₀ClNO₄ — CID 11347535

About ML 858

ML 858 (PubChem CID 11347535) has the molecular formula C₁₅H₂₀ClNO₄ and a molecular weight of 313.78 g/mol. Its IUPAC name is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

• Compound Name: ML 858
• PubChem CID: 11347535
• Molecular Formula: C₁₅H₂₀ClNO₄
• Molecular Weight: 313.78 g/mol
• Exact Mass: 313.11
• IUPAC Name: (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
• SMILES: C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl
• InChI: InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1
• InChIKey: NGWSFRIPKNWYAO-SHTIJGAHSA-N
• XLogP: 1.13
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.78
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ML 858?

The IUPAC name of ML 858 (CID 11347535) is (1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

What is the SMILES notation for ML 858?

The canonical SMILES for ML 858 is C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl.

What is the InChIKey of ML 858?

The InChIKey is NGWSFRIPKNWYAO-SHTIJGAHSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1.

What are the key properties of ML 858?

ML 858 has a molecular weight of 313.78 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ML 858 is sourced from PubChem (CID 11347535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11347535 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.