[(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate

C23H31O3P — CID 10667873

IUPAC[(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate
SMILESCCC[C@@H](CP(=O)(c1ccccc1)c1ccccc1)[C@H](CCC)OC(C)=O
InChIInChI=1S/C23H31O3P/c1-4-12-20(23(13-5-2)26-19(3)24)18-27(25,21-14-8-6-9-15-21)22-16-10-7-11-17-22/h6-11,14-17,20,23H,4-5,12-13,18H2,1-3H3/t20-,23-/m0/s1
InChIKeyAOLPMZWELPWBCC-REWPJTCUSA-N
MW386.47 g/mol
LogP5.15
Rot. Bonds10

About [(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate

[(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate (PubChem CID 10667873) has the molecular formula C23H31O3P and a molecular weight of 386.47 g/mol. Its IUPAC name is [(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate
PubChem CID10667873
Molecular FormulaC23H31O3P
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name[(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate
SMILESCCC[C@@H](CP(=O)(c1ccccc1)c1ccccc1)[C@H](CCC)OC(C)=O
InChIInChI=1S/C23H31O3P/c1-4-12-20(23(13-5-2)26-19(3)24)18-27(25,21-14-8-6-9-15-21)22-16-10-7-11-17-22/h6-11,14-17,20,23H,4-5,12-13,18H2,1-3H3/t20-,23-/m0/s1
InChIKeyAOLPMZWELPWBCC-REWPJTCUSA-N
XLogP5.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate?
The IUPAC name of [(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate (CID 10667873) is [(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate.
What is the SMILES notation for [(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate?
The canonical SMILES for [(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate is CCC[C@@H](CP(=O)(c1ccccc1)c1ccccc1)[C@H](CCC)OC(C)=O.
What is the InChIKey of [(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate?
The InChIKey is AOLPMZWELPWBCC-REWPJTCUSA-N. The full InChI is InChI=1S/C23H31O3P/c1-4-12-20(23(13-5-2)26-19(3)24)18-27(25,21-14-8-6-9-15-21)22-16-10-7-11-17-22/h6-11,14-17,20,23H,4-5,12-13,18H2,1-3H3/t20-,23-/m0/s1.
What are the key properties of [(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate?
[(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate has a molecular weight of 386.47 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-(diphenylphosphorylmethyl)octan-4-yl] acetate is sourced from PubChem (CID 10667873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).