3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one

C17H29O5P — CID 54119752

IUPAC3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one
SMILESCCCCCCCCCCCCP1(=O)OC1C1=CC(=O)OC1O
InChIInChI=1S/C17H29O5P/c1-2-3-4-5-6-7-8-9-10-11-12-23(20)17(22-23)14-13-15(18)21-16(14)19/h13,16-17,19H,2-12H2,1H3
InChIKeyNMUVFVNQPFHYGM-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.34
Rot. Bonds12

About 3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one

3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one (PubChem CID 54119752) has the molecular formula C17H29O5P and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one
PubChem CID54119752
Molecular FormulaC17H29O5P
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC Name3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one
SMILESCCCCCCCCCCCCP1(=O)OC1C1=CC(=O)OC1O
InChIInChI=1S/C17H29O5P/c1-2-3-4-5-6-7-8-9-10-11-12-23(20)17(22-23)14-13-15(18)21-16(14)19/h13,16-17,19H,2-12H2,1H3
InChIKeyNMUVFVNQPFHYGM-UHFFFAOYSA-N
XLogP4.34
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.34
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one?
The IUPAC name of 3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one (CID 54119752) is 3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one.
What is the SMILES notation for 3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one?
The canonical SMILES for 3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one is CCCCCCCCCCCCP1(=O)OC1C1=CC(=O)OC1O.
What is the InChIKey of 3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one?
The InChIKey is NMUVFVNQPFHYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29O5P/c1-2-3-4-5-6-7-8-9-10-11-12-23(20)17(22-23)14-13-15(18)21-16(14)19/h13,16-17,19H,2-12H2,1H3.
What are the key properties of 3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one?
3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one has a molecular weight of 344.39 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-dodecyl-2-oxo-1,2λ5-oxaphosphiran-3-yl)-2-hydroxy-2H-furan-5-one is sourced from PubChem (CID 54119752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).