(2S,6S)-1,2,6-tricyclohexylphosphinan-4-one

C23H39OP — CID 101418777

IUPAC(2S,6S)-1,2,6-tricyclohexylphosphinan-4-one
SMILESO=C1C[C@@H](C2CCCCC2)P(C2CCCCC2)[C@H](C2CCCCC2)C1
InChIInChI=1S/C23H39OP/c24-20-16-22(18-10-4-1-5-11-18)25(21-14-8-3-9-15-21)23(17-20)19-12-6-2-7-13-19/h18-19,21-23H,1-17H2/t22-,23-/m0/s1
InChIKeyAQZIENKWDLISCN-GOTSBHOMSA-N
MW362.54 g/mol
LogP7.06
Rot. Bonds3

About (2S,6S)-1,2,6-tricyclohexylphosphinan-4-one

(2S,6S)-1,2,6-tricyclohexylphosphinan-4-one (PubChem CID 101418777) has the molecular formula C23H39OP and a molecular weight of 362.54 g/mol. Its IUPAC name is (2S,6S)-1,2,6-tricyclohexylphosphinan-4-one.

Molecular Properties

Compound Name(2S,6S)-1,2,6-tricyclohexylphosphinan-4-one
PubChem CID101418777
Molecular FormulaC23H39OP
Molecular Weight362.54 g/mol
Exact Mass362.27
IUPAC Name(2S,6S)-1,2,6-tricyclohexylphosphinan-4-one
SMILESO=C1C[C@@H](C2CCCCC2)P(C2CCCCC2)[C@H](C2CCCCC2)C1
InChIInChI=1S/C23H39OP/c24-20-16-22(18-10-4-1-5-11-18)25(21-14-8-3-9-15-21)23(17-20)19-12-6-2-7-13-19/h18-19,21-23H,1-17H2/t22-,23-/m0/s1
InChIKeyAQZIENKWDLISCN-GOTSBHOMSA-N
XLogP7.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.54
LogP ≤ 57.06
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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3-cyclohexylcyclopentan-1-one
CID 11105726
2,3-dicyclohexylcyclopropan-1-one
CID 11172060
bicyclo[3.2.0]heptan-3-one
CID 12550422
(3R)-2,2-dichloro-3-cyclohexylcyclobutan-1-one
CID 129321055
(1R,13R)-bicyclo[11.2.0]pentadecan-14-one
CID 24895078
4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 130036900
cyclononylcycloicosane
CID 123187062
cyclohexylcycloheptane
CID 524589
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;λ2-plumbane
CID 173135911

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-1,2,6-tricyclohexylphosphinan-4-one?
The IUPAC name of (2S,6S)-1,2,6-tricyclohexylphosphinan-4-one (CID 101418777) is (2S,6S)-1,2,6-tricyclohexylphosphinan-4-one.
What is the SMILES notation for (2S,6S)-1,2,6-tricyclohexylphosphinan-4-one?
The canonical SMILES for (2S,6S)-1,2,6-tricyclohexylphosphinan-4-one is O=C1C[C@@H](C2CCCCC2)P(C2CCCCC2)[C@H](C2CCCCC2)C1.
What is the InChIKey of (2S,6S)-1,2,6-tricyclohexylphosphinan-4-one?
The InChIKey is AQZIENKWDLISCN-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H39OP/c24-20-16-22(18-10-4-1-5-11-18)25(21-14-8-3-9-15-21)23(17-20)19-12-6-2-7-13-19/h18-19,21-23H,1-17H2/t22-,23-/m0/s1.
What are the key properties of (2S,6S)-1,2,6-tricyclohexylphosphinan-4-one?
(2S,6S)-1,2,6-tricyclohexylphosphinan-4-one has a molecular weight of 362.54 g/mol, XLogP of 7.06, 3 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-tricyclohexylphosphinan-4-one is sourced from PubChem (CID 101418777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).