(2R,4S,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide

C17H22NO2P — CID 163075158

IUPAC(2R,4S,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide
SMILESC=CC(=C=C(C)C)[P@@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C
InChIInChI=1S/C17H22NO2P/c1-6-16(12-13(2)3)21(19)18(5)14(4)17(20-21)15-10-8-7-9-11-15/h6-11,14,17H,1H2,2-5H3/t14-,17-,21+/m0/s1
InChIKeyYWOMHXTZWJXYGH-XXHMAFKTSA-N
MW303.34 g/mol
LogP4.91
Rot. Bonds3

About (2R,4S,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide

(2R,4S,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide (PubChem CID 163075158) has the molecular formula C17H22NO2P and a molecular weight of 303.34 g/mol. Its IUPAC name is (2R,4S,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide.

Molecular Properties

Compound Name(2R,4S,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide
PubChem CID163075158
Molecular FormulaC17H22NO2P
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name(2R,4S,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide
SMILESC=CC(=C=C(C)C)[P@@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C
InChIInChI=1S/C17H22NO2P/c1-6-16(12-13(2)3)21(19)18(5)14(4)17(20-21)15-10-8-7-9-11-15/h6-11,14,17H,1H2,2-5H3/t14-,17-,21+/m0/s1
InChIKeyYWOMHXTZWJXYGH-XXHMAFKTSA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide?
The IUPAC name of (2R,4S,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide (CID 163075158) is (2R,4S,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide.
What is the SMILES notation for (2R,4S,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide?
The canonical SMILES for (2R,4S,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide is C=CC(=C=C(C)C)[P@@]1(=O)O[C@H](c2ccccc2)[C@H](C)N1C.
What is the InChIKey of (2R,4S,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide?
The InChIKey is YWOMHXTZWJXYGH-XXHMAFKTSA-N. The full InChI is InChI=1S/C17H22NO2P/c1-6-16(12-13(2)3)21(19)18(5)14(4)17(20-21)15-10-8-7-9-11-15/h6-11,14,17H,1H2,2-5H3/t14-,17-,21+/m0/s1.
What are the key properties of (2R,4S,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide?
(2R,4S,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide has a molecular weight of 303.34 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-3,4-dimethyl-2-(5-methylhexa-1,3,4-trien-3-yl)-5-phenyl-1,3,2λ5-oxazaphospholidine 2-oxide is sourced from PubChem (CID 163075158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).