[(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate

C23H41O12P — CID 59919176

About [(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate

[(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate (PubChem CID 59919176) has the molecular formula C23H41O12P and a molecular weight of 540.54 g/mol. Its IUPAC name is [(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate
• PubChem CID: 59919176
• Molecular Formula: C23H41O12P
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.23
• IUPAC Name: [(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate
• SMILES: CCCCCCO[P@@](=O)(CC)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCCOC(=O)[C@@H](C)OC(=O)[C@@H](C)OC
• InChI: InChI=1S/C23H41O12P/c1-8-10-11-12-13-32-36(28,9-2)35-19(6)23(27)34-18(5)21(25)31-15-14-30-20(24)17(4)33-22(26)16(3)29-7/h16-19H,8-15H2,1-7H3/t16-,17-,18+,19+,36+/m1/s1
• InChIKey: LSNHOGQOOJAGAU-SXQJGJROSA-N
• XLogP: 3.19
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	3.19
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate?

The IUPAC name of [(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate (CID 59919176) is [(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate.

What is the SMILES notation for [(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate?

The canonical SMILES for [(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate is CCCCCCO[P@@](=O)(CC)O[C@@H](C)C(=O)O[C@@H](C)C(=O)OCCOC(=O)[C@@H](C)OC(=O)[C@@H](C)OC.

What is the InChIKey of [(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate?

The InChIKey is LSNHOGQOOJAGAU-SXQJGJROSA-N. The full InChI is InChI=1S/C23H41O12P/c1-8-10-11-12-13-32-36(28,9-2)35-19(6)23(27)34-18(5)21(25)31-15-14-30-20(24)17(4)33-22(26)16(3)29-7/h16-19H,8-15H2,1-7H3/t16-,17-,18+,19+,36+/m1/s1.

What are the key properties of [(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate?

[(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate has a molecular weight of 540.54 g/mol, XLogP of 3.19, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-[(2S)-2-[(2S)-2-[ethyl(hexoxy)phosphoryl]oxypropanoyl]oxypropanoyl]oxyethoxy]-1-oxopropan-2-yl] (2R)-2-methoxypropanoate is sourced from PubChem (CID 59919176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).