[(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite

C38H75O5P — CID 92905669

IUPAC[(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite
SMILESCCCCCCCCCCCCCCCCOP(OCCCCCCCCCCCCCCCC)O[C@H]1CC(C)(C)OC1=O
InChIInChI=1S/C38H75O5P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-44(43-36-35-38(3,4)42-37(36)39)41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h36H,5-35H2,1-4H3/t36-/m0/s1
InChIKeyUPGZNJBXKIJBRL-BHVANESWSA-N
MW642.99 g/mol
LogP13.32
Rot. Bonds34

About [(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite

[(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite (PubChem CID 92905669) has the molecular formula C38H75O5P and a molecular weight of 642.99 g/mol. Its IUPAC name is [(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite.

Molecular Properties

Compound Name[(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite
PubChem CID92905669
Molecular FormulaC38H75O5P
Molecular Weight642.99 g/mol
Exact Mass642.54
IUPAC Name[(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite
SMILESCCCCCCCCCCCCCCCCOP(OCCCCCCCCCCCCCCCC)O[C@H]1CC(C)(C)OC1=O
InChIInChI=1S/C38H75O5P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-44(43-36-35-38(3,4)42-37(36)39)41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h36H,5-35H2,1-4H3/t36-/m0/s1
InChIKeyUPGZNJBXKIJBRL-BHVANESWSA-N
XLogP13.32
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.99
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite?
The IUPAC name of [(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite (CID 92905669) is [(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite.
What is the SMILES notation for [(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite?
The canonical SMILES for [(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite is CCCCCCCCCCCCCCCCOP(OCCCCCCCCCCCCCCCC)O[C@H]1CC(C)(C)OC1=O.
What is the InChIKey of [(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite?
The InChIKey is UPGZNJBXKIJBRL-BHVANESWSA-N. The full InChI is InChI=1S/C38H75O5P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-44(43-36-35-38(3,4)42-37(36)39)41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h36H,5-35H2,1-4H3/t36-/m0/s1.
What are the key properties of [(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite?
[(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite has a molecular weight of 642.99 g/mol, XLogP of 13.32, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5,5-dimethyl-2-oxooxolan-3-yl] dihexadecyl phosphite is sourced from PubChem (CID 92905669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).