[(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate

C27H27O3P — CID 102426265

IUPAC[(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate
SMILESC=C(C)[C@@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)[C@H](C)CC=O
InChIInChI=1S/C27H27O3P/c1-20(2)26(21(3)18-19-28)30-27(29)24-16-10-11-17-25(24)31(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,19,21,26H,1,18H2,2-3H3/t21-,26-/m1/s1
InChIKeyNJRUUZKCMRIUQU-QFQXNSOFSA-N
MW430.48 g/mol
LogP4.77
Rot. Bonds9

About [(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate

[(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate (PubChem CID 102426265) has the molecular formula C27H27O3P and a molecular weight of 430.48 g/mol. Its IUPAC name is [(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate.

Molecular Properties

Compound Name[(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate
PubChem CID102426265
Molecular FormulaC27H27O3P
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name[(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate
SMILESC=C(C)[C@@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)[C@H](C)CC=O
InChIInChI=1S/C27H27O3P/c1-20(2)26(21(3)18-19-28)30-27(29)24-16-10-11-17-25(24)31(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,19,21,26H,1,18H2,2-3H3/t21-,26-/m1/s1
InChIKeyNJRUUZKCMRIUQU-QFQXNSOFSA-N
XLogP4.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-2-methylpent-1-en-3-yl] 2-diphenylphosphanylbenzoate
CID 102426255
[(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate
CID 10550577
[(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate
CID 10917707
[(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate
CID 101112052
[(3R)-hex-4-en-3-yl] 2-diphenylphosphanylbenzoate
CID 173037615
(3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate
CID 16680405
1-(2-diphenylphosphanylphenyl)-2-methylpropan-1-one
CID 146507667
2-diphenylphosphanyl-N-[(2S)-1-hydroxypropan-2-yl]benzamide
CID 149362786
butyl 2-diphenylphosphanylbenzoate
CID 87329990
[(E,2R,3S,4R)-8-ethoxy-2,4-dimethyl-8-oxo-1-trityloxyoct-6-en-3-yl] 2-diphenylphosphanylbenzoate
CID 15856692
[2-(2-diphenylphosphanylbenzoyl)phenyl]-methyl-diphenylphosphanium
CID 88589569
1-(2-diphenylphosphanylphenyl)-2-phenylethanone
CID 59804946

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate?
The IUPAC name of [(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate (CID 102426265) is [(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate.
What is the SMILES notation for [(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate?
The canonical SMILES for [(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate is C=C(C)[C@@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)[C@H](C)CC=O.
What is the InChIKey of [(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate?
The InChIKey is NJRUUZKCMRIUQU-QFQXNSOFSA-N. The full InChI is InChI=1S/C27H27O3P/c1-20(2)26(21(3)18-19-28)30-27(29)24-16-10-11-17-25(24)31(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,19,21,26H,1,18H2,2-3H3/t21-,26-/m1/s1.
What are the key properties of [(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate?
[(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate has a molecular weight of 430.48 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate is sourced from PubChem (CID 102426265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).