(5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol

C22H37O4P — CID 59585304

IUPAC(5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol
SMILESCCCCCCCCP1(=O)O[C@H](CC)[C@@H](C)C(OCc2ccccc2)C1O
InChIInChI=1S/C22H37O4P/c1-4-6-7-8-9-13-16-27(24)22(23)21(18(3)20(5-2)26-27)25-17-19-14-11-10-12-15-19/h10-12,14-15,18,20-23H,4-9,13,16-17H2,1-3H3/t18-,20-,21?,22?,27?/m1/s1
InChIKeyZFNVWAMCACGMBF-KBBKLXKSSA-N
MW396.51 g/mol
LogP5.97
Rot. Bonds11

About (5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol

(5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol (PubChem CID 59585304) has the molecular formula C22H37O4P and a molecular weight of 396.51 g/mol. Its IUPAC name is (5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol.

Molecular Properties

Compound Name(5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol
PubChem CID59585304
Molecular FormulaC22H37O4P
Molecular Weight396.51 g/mol
Exact Mass396.24
IUPAC Name(5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol
SMILESCCCCCCCCP1(=O)O[C@H](CC)[C@@H](C)C(OCc2ccccc2)C1O
InChIInChI=1S/C22H37O4P/c1-4-6-7-8-9-13-16-27(24)22(23)21(18(3)20(5-2)26-27)25-17-19-14-11-10-12-15-19/h10-12,14-15,18,20-23H,4-9,13,16-17H2,1-3H3/t18-,20-,21?,22?,27?/m1/s1
InChIKeyZFNVWAMCACGMBF-KBBKLXKSSA-N
XLogP5.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol?
The IUPAC name of (5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol (CID 59585304) is (5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol.
What is the SMILES notation for (5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol?
The canonical SMILES for (5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol is CCCCCCCCP1(=O)O[C@H](CC)[C@@H](C)C(OCc2ccccc2)C1O.
What is the InChIKey of (5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol?
The InChIKey is ZFNVWAMCACGMBF-KBBKLXKSSA-N. The full InChI is InChI=1S/C22H37O4P/c1-4-6-7-8-9-13-16-27(24)22(23)21(18(3)20(5-2)26-27)25-17-19-14-11-10-12-15-19/h10-12,14-15,18,20-23H,4-9,13,16-17H2,1-3H3/t18-,20-,21?,22?,27?/m1/s1.
What are the key properties of (5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol?
(5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol has a molecular weight of 396.51 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-ethyl-5-methyl-2-octyl-2-oxo-4-phenylmethoxy-1,2λ5-oxaphosphinan-3-ol is sourced from PubChem (CID 59585304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).