[(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate

C27H32Cl2O12 — CID 140944951

About [(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate

[(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate (PubChem CID 140944951) has the molecular formula C27H32Cl2O12 and a molecular weight of 619.45 g/mol. Its IUPAC name is [(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
• PubChem CID: 140944951
• Molecular Formula: C27H32Cl2O12
• Molecular Weight: 619.45 g/mol
• Exact Mass: 618.13
• IUPAC Name: [(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
• SMILES: C=C(CC)C(=O)c1ccc(OCC(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCC)c(Cl)c1Cl
• InChI: InChI=1S/C27H32Cl2O12/c1-8-13(3)23(31)18-10-11-19(22(29)21(18)28)37-12-20(30)38-15(5)25(33)40-17(7)27(35)41-16(6)26(34)39-14(4)24(32)36-9-2/h10-11,14-17H,3,8-9,12H2,1-2,4-7H3/t14-,15+,16-,17+/m0/s1
• InChIKey: QKXLPXSVAYIXGH-VVLHAWIVSA-N
• XLogP: 3.81
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.45
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate?

The IUPAC name of [(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate (CID 140944951) is [(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate.

What is the SMILES notation for [(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate?

The canonical SMILES for [(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate is C=C(CC)C(=O)c1ccc(OCC(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCC)c(Cl)c1Cl.

What is the InChIKey of [(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate?

The InChIKey is QKXLPXSVAYIXGH-VVLHAWIVSA-N. The full InChI is InChI=1S/C27H32Cl2O12/c1-8-13(3)23(31)18-10-11-19(22(29)21(18)28)37-12-20(30)38-15(5)25(33)40-17(7)27(35)41-16(6)26(34)39-14(4)24(32)36-9-2/h10-11,14-17H,3,8-9,12H2,1-2,4-7H3/t14-,15+,16-,17+/m0/s1.

What are the key properties of [(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate?

[(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate has a molecular weight of 619.45 g/mol, XLogP of 3.81, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate is sourced from PubChem (CID 140944951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).