[(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate

C88H104O22P4 — CID 44605633

About [(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate

[(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate (PubChem CID 44605633) has the molecular formula C88H104O22P4 and a molecular weight of 1637.67 g/mol. Its IUPAC name is [(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate.

Molecular Properties

• Compound Name: [(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate
• PubChem CID: 44605633
• Molecular Formula: C88H104O22P4
• Molecular Weight: 1637.67 g/mol
• Exact Mass: 1636.60
• IUPAC Name: [(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate
• SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(OCc1ccccc1)OC1C(OCc2ccccc2)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H]1OCc1ccccc1)OC(=O)CCCCCCC
• InChI: InChI=1S/C88H104O22P4/c1-3-5-7-9-38-58-81(89)95-69-80(106-82(90)59-39-10-8-6-4-2)70-105-114(94,104-68-79-56-36-19-37-57-79)107-85-83(96-60-71-40-20-11-21-41-71)86(108-111(91,98-62-73-44-24-13-25-45-73)99-63-74-46-26-14-27-47-74)88(110-113(93,102-66-77-52-32-17-33-53-77)103-67-78-54-34-18-35-55-78)87(84(85)97-61-72-42-22-12-23-43-72)109-112(92,100-64-75-48-28-15-29-49-75)101-65-76-50-30-16-31-51-76/h11-37,40-57,80,83-88H,3-10,38-39,58-70H2,1-2H3/t80-,83+,84?,85?,86+,87-,88?,114?/m1/s1
• InChIKey: GJUNCFPOUGWTEW-HZMAOQQYSA-N
• XLogP: 21.85
• TPSA: 250.10 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 53
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1637.67
LogP ≤ 5	21.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'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-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate?

The IUPAC name of [(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate (CID 44605633) is [(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate.

What is the SMILES notation for [(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate?

The canonical SMILES for [(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate is CCCCCCCC(=O)OC[C@H](COP(=O)(OCc1ccccc1)OC1C(OCc2ccccc2)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H]1OCc1ccccc1)OC(=O)CCCCCCC.

What is the InChIKey of [(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate?

The InChIKey is GJUNCFPOUGWTEW-HZMAOQQYSA-N. The full InChI is InChI=1S/C88H104O22P4/c1-3-5-7-9-38-58-81(89)95-69-80(106-82(90)59-39-10-8-6-4-2)70-105-114(94,104-68-79-56-36-19-37-57-79)107-85-83(96-60-71-40-20-11-21-41-71)86(108-111(91,98-62-73-44-24-13-25-45-73)99-63-74-46-26-14-27-47-74)88(110-113(93,102-66-77-52-32-17-33-53-77)103-67-78-54-34-18-35-55-78)87(84(85)97-61-72-42-22-12-23-43-72)109-112(92,100-64-75-48-28-15-29-49-75)101-65-76-50-30-16-31-51-76/h11-37,40-57,80,83-88H,3-10,38-39,58-70H2,1-2H3/t80-,83+,84?,85?,86+,87-,88?,114?/m1/s1.

What are the key properties of [(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate?

[(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate has a molecular weight of 1637.67 g/mol, XLogP of 21.85, 53 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate is sourced from PubChem (CID 44605633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).