(2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide

C12H23O3P — CID 23254820

IUPAC(2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide
SMILESCO[P@@]1(=O)O[C@H](C(C)(C)C)C=C1C(C)(C)C
InChIInChI=1S/C12H23O3P/c1-11(2,3)9-8-10(12(4,5)6)16(13,14-7)15-9/h8-9H,1-7H3/t9-,16+/m0/s1
InChIKeyYDUVRLWKOYNHEH-XXFAHNHDSA-N
MW246.29 g/mol
LogP4.20
Rot. Bonds1

About (2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide

(2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide (PubChem CID 23254820) has the molecular formula C12H23O3P and a molecular weight of 246.29 g/mol. Its IUPAC name is (2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide.

Molecular Properties

Compound Name(2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide
PubChem CID23254820
Molecular FormulaC12H23O3P
Molecular Weight246.29 g/mol
Exact Mass246.14
IUPAC Name(2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide
SMILESCO[P@@]1(=O)O[C@H](C(C)(C)C)C=C1C(C)(C)C
InChIInChI=1S/C12H23O3P/c1-11(2,3)9-8-10(12(4,5)6)16(13,14-7)15-9/h8-9H,1-7H3/t9-,16+/m0/s1
InChIKeyYDUVRLWKOYNHEH-XXFAHNHDSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide?
The IUPAC name of (2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide (CID 23254820) is (2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide.
What is the SMILES notation for (2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide?
The canonical SMILES for (2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide is CO[P@@]1(=O)O[C@H](C(C)(C)C)C=C1C(C)(C)C.
What is the InChIKey of (2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide?
The InChIKey is YDUVRLWKOYNHEH-XXFAHNHDSA-N. The full InChI is InChI=1S/C12H23O3P/c1-11(2,3)9-8-10(12(4,5)6)16(13,14-7)15-9/h8-9H,1-7H3/t9-,16+/m0/s1.
What are the key properties of (2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide?
(2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide has a molecular weight of 246.29 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3,5-ditert-butyl-2-methoxy-5H-1,2λ5-oxaphosphole 2-oxide is sourced from PubChem (CID 23254820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).