(2S,6S)-1,2,6-tritert-butylphosphinan-4-one

C17H33OP — CID 101418775

IUPAC(2S,6S)-1,2,6-tritert-butylphosphinan-4-one
SMILESCC(C)(C)[C@@H]1CC(=O)C[C@@H](C(C)(C)C)P1C(C)(C)C
InChIInChI=1S/C17H33OP/c1-15(2,3)13-10-12(18)11-14(16(4,5)6)19(13)17(7,8)9/h13-14H,10-11H2,1-9H3/t13-,14-/m0/s1
InChIKeyBDKLJIAJBYJZPB-KBPBESRZSA-N
MW284.42 g/mol
LogP5.46
Rot. Bonds

About (2S,6S)-1,2,6-tritert-butylphosphinan-4-one

(2S,6S)-1,2,6-tritert-butylphosphinan-4-one (PubChem CID 101418775) has the molecular formula C17H33OP and a molecular weight of 284.42 g/mol. Its IUPAC name is (2S,6S)-1,2,6-tritert-butylphosphinan-4-one.

Molecular Properties

Compound Name(2S,6S)-1,2,6-tritert-butylphosphinan-4-one
PubChem CID101418775
Molecular FormulaC17H33OP
Molecular Weight284.42 g/mol
Exact Mass284.23
IUPAC Name(2S,6S)-1,2,6-tritert-butylphosphinan-4-one
SMILESCC(C)(C)[C@@H]1CC(=O)C[C@@H](C(C)(C)C)P1C(C)(C)C
InChIInChI=1S/C17H33OP/c1-15(2,3)13-10-12(18)11-14(16(4,5)6)19(13)17(7,8)9/h13-14H,10-11H2,1-9H3/t13-,14-/m0/s1
InChIKeyBDKLJIAJBYJZPB-KBPBESRZSA-N
XLogP5.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.42
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 104830042
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3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one
CID 130037737
(5R)-6-propan-2-ylbicyclo[3.1.0]hexan-3-one
CID 134443469
6-methylbicyclo[3.1.0]hexan-3-one
CID 69065203
(2,6-diethyl-4-oxopiperidin-1-yl) 2,2-dimethylpropanoate
CID 174641102
4-tert-butylcyclohexan-1-one
CID 7392
(3R)-2-tert-butyl-3-propan-2-ylcyclobutan-1-one
CID 89189878
6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one
CID 58051228
(2R)-2-tert-butylpiperidin-4-one
CID 86332731
3-tert-butyl-1-(1-iodoethyl)pyrrolidine-2,5-dione
CID 129029408
7,7-dimethylbicyclo[3.3.1]nonan-3-one
CID 118703373

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-1,2,6-tritert-butylphosphinan-4-one?
The IUPAC name of (2S,6S)-1,2,6-tritert-butylphosphinan-4-one (CID 101418775) is (2S,6S)-1,2,6-tritert-butylphosphinan-4-one.
What is the SMILES notation for (2S,6S)-1,2,6-tritert-butylphosphinan-4-one?
The canonical SMILES for (2S,6S)-1,2,6-tritert-butylphosphinan-4-one is CC(C)(C)[C@@H]1CC(=O)C[C@@H](C(C)(C)C)P1C(C)(C)C.
What is the InChIKey of (2S,6S)-1,2,6-tritert-butylphosphinan-4-one?
The InChIKey is BDKLJIAJBYJZPB-KBPBESRZSA-N. The full InChI is InChI=1S/C17H33OP/c1-15(2,3)13-10-12(18)11-14(16(4,5)6)19(13)17(7,8)9/h13-14H,10-11H2,1-9H3/t13-,14-/m0/s1.
What are the key properties of (2S,6S)-1,2,6-tritert-butylphosphinan-4-one?
(2S,6S)-1,2,6-tritert-butylphosphinan-4-one has a molecular weight of 284.42 g/mol, XLogP of 5.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-1,2,6-tritert-butylphosphinan-4-one is sourced from PubChem (CID 101418775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).