[(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate

C30H58O15P2 — CID 166449441

About [(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate

[(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate (PubChem CID 166449441) has the molecular formula C30H58O15P2 and a molecular weight of 720.73 g/mol. Its IUPAC name is [(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate.

Molecular Properties

• Compound Name: [(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate
• PubChem CID: 166449441
• Molecular Formula: C30H58O15P2
• Molecular Weight: 720.73 g/mol
• Exact Mass: 720.33
• IUPAC Name: [(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate
• SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OCCOC(=O)CCCCCC)OC(=O)CCCCCC
• InChI: InChI=1S/C30H58O15P2/c1-4-7-10-13-16-18-29(33)40-24-27(45-30(34)19-15-12-9-6-3)25-44-47(37,38)43-23-26(31)22-42-46(35,36)41-21-20-39-28(32)17-14-11-8-5-2/h26-27,31H,4-25H2,1-3H3,(H,35,36)(H,37,38)/t26-,27+/m0/s1
• InChIKey: VYZXHEZDZOAVGY-RRPNLBNLSA-N
• XLogP: 5.91
• TPSA: 210.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.73
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate?

The IUPAC name of [(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate (CID 166449441) is [(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate.

What is the SMILES notation for [(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate?

The canonical SMILES for [(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate is CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OCCOC(=O)CCCCCC)OC(=O)CCCCCC.

What is the InChIKey of [(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate?

The InChIKey is VYZXHEZDZOAVGY-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H58O15P2/c1-4-7-10-13-16-18-29(33)40-24-27(45-30(34)19-15-12-9-6-3)25-44-47(37,38)43-23-26(31)22-42-46(35,36)41-21-20-39-28(32)17-14-11-8-5-2/h26-27,31H,4-25H2,1-3H3,(H,35,36)(H,37,38)/t26-,27+/m0/s1.

What are the key properties of [(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate?

[(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate has a molecular weight of 720.73 g/mol, XLogP of 5.91, 32 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate is sourced from PubChem (CID 166449441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).