[2-[6-[(2S)-2-acetyloxypropanoyl]oxy-2-diphenylphosphoryl-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-diphenylphosphoryl-4-[(2-methylpropan-2-yl)oxy]phenyl] (2S)-2-acetyloxypropanoate

C54H56O12P2 — CID 102466651

IUPAC[2-[6-[(2S)-2-acetyloxypropanoyl]oxy-2-diphenylphosphoryl-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-diphenylphosphoryl-4-[(2-methylpropan-2-yl)oxy]phenyl] (2S)-2-acetyloxypropanoate
SMILESCC(=O)O[C@@H](C)C(=O)Oc1ccc(OC(C)(C)C)c(P(=O)(c2ccccc2)c2ccccc2)c1-c1c(OC(=O)[C@H](C)OC(C)=O)ccc(OC(C)(C)C)c1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H56O12P2/c1-35(61-37(3)55)51(57)63-43-31-33-45(65-53(5,6)7)49(67(59,39-23-15-11-16-24-39)40-25-17-12-18-26-40)47(43)48-44(64-52(58)36(2)62-38(4)56)32-34-46(66-54(8,9)10)50(48)68(60,41-27-19-13-20-28-41)42-29-21-14-22-30-42/h11-36H,1-10H3/t35-,36-/m0/s1
InChIKeyZZDLZPLGNRPONT-ZPGRZCPFSA-N
MW958.98 g/mol
LogP8.70
Rot. Bonds15

About [2-[6-[(2S)-2-acetyloxypropanoyl]oxy-2-diphenylphosphoryl-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-diphenylphosphoryl-4-[(2-methylpropan-2-yl)oxy]phenyl] (2S)-2-acetyloxypropanoate

[2-[6-[(2S)-2-acetyloxypropanoyl]oxy-2-diphenylphosphoryl-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-diphenylphosphoryl-4-[(2-methylpropan-2-yl)oxy]phenyl] (2S)-2-acetyloxypropanoate (PubChem CID 102466651) has the molecular formula C54H56O12P2 and a molecular weight of 958.98 g/mol. Its IUPAC name is [2-[6-[(2S)-2-acetyloxypropanoyl]oxy-2-diphenylphosphoryl-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-diphenylphosphoryl-4-[(2-methylpropan-2-yl)oxy]phenyl] (2S)-2-acetyloxypropanoate.

Molecular Properties

Compound Name[2-[6-[(2S)-2-acetyloxypropanoyl]oxy-2-diphenylphosphoryl-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-diphenylphosphoryl-4-[(2-methylpropan-2-yl)oxy]phenyl] (2S)-2-acetyloxypropanoate
PubChem CID102466651
Molecular FormulaC54H56O12P2
Molecular Weight958.98 g/mol
Exact Mass958.32
IUPAC Name[2-[6-[(2S)-2-acetyloxypropanoyl]oxy-2-diphenylphosphoryl-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-diphenylphosphoryl-4-[(2-methylpropan-2-yl)oxy]phenyl] (2S)-2-acetyloxypropanoate
SMILESCC(=O)O[C@@H](C)C(=O)Oc1ccc(OC(C)(C)C)c(P(=O)(c2ccccc2)c2ccccc2)c1-c1c(OC(=O)[C@H](C)OC(C)=O)ccc(OC(C)(C)C)c1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H56O12P2/c1-35(61-37(3)55)51(57)63-43-31-33-45(65-53(5,6)7)49(67(59,39-23-15-11-16-24-39)40-25-17-12-18-26-40)47(43)48-44(64-52(58)36(2)62-38(4)56)32-34-46(66-54(8,9)10)50(48)68(60,41-27-19-13-20-28-41)42-29-21-14-22-30-42/h11-36H,1-10H3/t35-,36-/m0/s1
InChIKeyZZDLZPLGNRPONT-ZPGRZCPFSA-N
XLogP8.70
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.98
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[6-[(2S)-2-acetyloxypropanoyl]oxy-2-diphenylphosphoryl-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-diphenylphosphoryl-4-[(2-methylpropan-2-yl)oxy]phenyl] (2S)-2-acetyloxypropanoate?
The IUPAC name of [2-[6-[(2S)-2-acetyloxypropanoyl]oxy-2-diphenylphosphoryl-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-diphenylphosphoryl-4-[(2-methylpropan-2-yl)oxy]phenyl] (2S)-2-acetyloxypropanoate (CID 102466651) is [2-[6-[(2S)-2-acetyloxypropanoyl]oxy-2-diphenylphosphoryl-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-diphenylphosphoryl-4-[(2-methylpropan-2-yl)oxy]phenyl] (2S)-2-acetyloxypropanoate.
What is the SMILES notation for [2-[6-[(2S)-2-acetyloxypropanoyl]oxy-2-diphenylphosphoryl-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-diphenylphosphoryl-4-[(2-methylpropan-2-yl)oxy]phenyl] (2S)-2-acetyloxypropanoate?
The canonical SMILES for [2-[6-[(2S)-2-acetyloxypropanoyl]oxy-2-diphenylphosphoryl-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-diphenylphosphoryl-4-[(2-methylpropan-2-yl)oxy]phenyl] (2S)-2-acetyloxypropanoate is CC(=O)O[C@@H](C)C(=O)Oc1ccc(OC(C)(C)C)c(P(=O)(c2ccccc2)c2ccccc2)c1-c1c(OC(=O)[C@H](C)OC(C)=O)ccc(OC(C)(C)C)c1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[6-[(2S)-2-acetyloxypropanoyl]oxy-2-diphenylphosphoryl-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-diphenylphosphoryl-4-[(2-methylpropan-2-yl)oxy]phenyl] (2S)-2-acetyloxypropanoate?
The InChIKey is ZZDLZPLGNRPONT-ZPGRZCPFSA-N. The full InChI is InChI=1S/C54H56O12P2/c1-35(61-37(3)55)51(57)63-43-31-33-45(65-53(5,6)7)49(67(59,39-23-15-11-16-24-39)40-25-17-12-18-26-40)47(43)48-44(64-52(58)36(2)62-38(4)56)32-34-46(66-54(8,9)10)50(48)68(60,41-27-19-13-20-28-41)42-29-21-14-22-30-42/h11-36H,1-10H3/t35-,36-/m0/s1.
What are the key properties of [2-[6-[(2S)-2-acetyloxypropanoyl]oxy-2-diphenylphosphoryl-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-diphenylphosphoryl-4-[(2-methylpropan-2-yl)oxy]phenyl] (2S)-2-acetyloxypropanoate?
[2-[6-[(2S)-2-acetyloxypropanoyl]oxy-2-diphenylphosphoryl-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-diphenylphosphoryl-4-[(2-methylpropan-2-yl)oxy]phenyl] (2S)-2-acetyloxypropanoate has a molecular weight of 958.98 g/mol, XLogP of 8.70, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[(2S)-2-acetyloxypropanoyl]oxy-2-diphenylphosphoryl-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-diphenylphosphoryl-4-[(2-methylpropan-2-yl)oxy]phenyl] (2S)-2-acetyloxypropanoate is sourced from PubChem (CID 102466651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).