octadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate

C41H74NO4P — CID 21271300

IUPACoctadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(P2OCCN2C(C)(C)C)c(C(C)(C)C)c1O
InChIInChI=1S/C41H74NO4P/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-45-35(43)28-27-33-32-34(39(2,3)4)38(36(37(33)44)40(5,6)7)47-42(29-31-46-47)41(8,9)10/h32,44H,11-31H2,1-10H3
InChIKeyKOOAMZVNHCIVAP-UHFFFAOYSA-N
MW676.02 g/mol
LogP11.79
Rot. Bonds21

About octadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate

octadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate (PubChem CID 21271300) has the molecular formula C41H74NO4P and a molecular weight of 676.02 g/mol. Its IUPAC name is octadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate.

Molecular Properties

Compound Nameoctadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate
PubChem CID21271300
Molecular FormulaC41H74NO4P
Molecular Weight676.02 g/mol
Exact Mass675.54
IUPAC Nameoctadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(P2OCCN2C(C)(C)C)c(C(C)(C)C)c1O
InChIInChI=1S/C41H74NO4P/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-45-35(43)28-27-33-32-34(39(2,3)4)38(36(37(33)44)40(5,6)7)47-42(29-31-46-47)41(8,9)10/h32,44H,11-31H2,1-10H3
InChIKeyKOOAMZVNHCIVAP-UHFFFAOYSA-N
XLogP11.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.02
LogP ≤ 511.79
H-Bond Donors ≤ 51
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 octadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate?
The IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate (CID 21271300) is octadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate.
What is the SMILES notation for octadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate?
The canonical SMILES for octadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(P2OCCN2C(C)(C)C)c(C(C)(C)C)c1O.
What is the InChIKey of octadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate?
The InChIKey is KOOAMZVNHCIVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74NO4P/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-45-35(43)28-27-33-32-34(39(2,3)4)38(36(37(33)44)40(5,6)7)47-42(29-31-46-47)41(8,9)10/h32,44H,11-31H2,1-10H3.
What are the key properties of octadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate?
octadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate has a molecular weight of 676.02 g/mol, XLogP of 11.79, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-[3,5-ditert-butyl-4-(3-tert-butyl-1,3,2-oxazaphospholidin-2-yl)-2-hydroxyphenyl]propanoate is sourced from PubChem (CID 21271300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).