(2R,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide

C12H22NO2P — CID 71546863

IUPAC(2R,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide
SMILESCC=C=C[P@@]1(=O)O[C@@H](C)CCN1C(C)(C)C
InChIInChI=1S/C12H22NO2P/c1-6-7-10-16(14)13(12(3,4)5)9-8-11(2)15-16/h6,10-11H,8-9H2,1-5H3/t7?,11-,16+/m0/s1
InChIKeyWXGYQPMKKDIUCZ-RHXLQSLQSA-N
MW243.29 g/mol
LogP3.78
Rot. Bonds1

About (2R,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide

(2R,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide (PubChem CID 71546863) has the molecular formula C12H22NO2P and a molecular weight of 243.29 g/mol. Its IUPAC name is (2R,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide.

Molecular Properties

Compound Name(2R,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide
PubChem CID71546863
Molecular FormulaC12H22NO2P
Molecular Weight243.29 g/mol
Exact Mass243.14
IUPAC Name(2R,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide
SMILESCC=C=C[P@@]1(=O)O[C@@H](C)CCN1C(C)(C)C
InChIInChI=1S/C12H22NO2P/c1-6-7-10-16(14)13(12(3,4)5)9-8-11(2)15-16/h6,10-11H,8-9H2,1-5H3/t7?,11-,16+/m0/s1
InChIKeyWXGYQPMKKDIUCZ-RHXLQSLQSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide?
The IUPAC name of (2R,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide (CID 71546863) is (2R,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide.
What is the SMILES notation for (2R,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide?
The canonical SMILES for (2R,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide is CC=C=C[P@@]1(=O)O[C@@H](C)CCN1C(C)(C)C.
What is the InChIKey of (2R,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide?
The InChIKey is WXGYQPMKKDIUCZ-RHXLQSLQSA-N. The full InChI is InChI=1S/C12H22NO2P/c1-6-7-10-16(14)13(12(3,4)5)9-8-11(2)15-16/h6,10-11H,8-9H2,1-5H3/t7?,11-,16+/m0/s1.
What are the key properties of (2R,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide?
(2R,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide has a molecular weight of 243.29 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-buta-1,2-dienyl-3-tert-butyl-6-methyl-1,3,2λ5-oxazaphosphinane 2-oxide is sourced from PubChem (CID 71546863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).