[(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate

C28H31O2P — CID 10550577

IUPAC[(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate
SMILESC=C(C)[C@H](C)[C@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C28H31O2P/c1-20(2)22(5)27(21(3)4)30-28(29)25-18-12-13-19-26(25)31(23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-19,21-22,27H,1H2,2-5H3/t22-,27+/m0/s1
InChIKeyZZWINERKQHHPTJ-WXVAWEFUSA-N
MW430.53 g/mol
LogP5.84
Rot. Bonds8

About [(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate

[(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate (PubChem CID 10550577) has the molecular formula C28H31O2P and a molecular weight of 430.53 g/mol. Its IUPAC name is [(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate.

Molecular Properties

Compound Name[(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate
PubChem CID10550577
Molecular FormulaC28H31O2P
Molecular Weight430.53 g/mol
Exact Mass430.21
IUPAC Name[(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate
SMILESC=C(C)[C@H](C)[C@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C28H31O2P/c1-20(2)22(5)27(21(3)4)30-28(29)25-18-12-13-19-26(25)31(23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-19,21-22,27H,1H2,2-5H3/t22-,27+/m0/s1
InChIKeyZZWINERKQHHPTJ-WXVAWEFUSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
[(3S,4R)-2,4-dimethyl-6-oxohex-1-en-3-yl] 2-diphenylphosphanylbenzoate
CID 102426265
1-(2-diphenylphosphanylphenyl)-2-methylpropan-1-one
CID 146507667
[2-(2-diphenylphosphanylbenzoyl)phenyl]-methyl-diphenylphosphanium
CID 88589569
[(3R)-hex-4-en-3-yl] 2-diphenylphosphanylbenzoate
CID 173037615
[(1S,2R)-5-acetyl-2-methyl-6-oxo-1-phenylheptyl] 2-diphenylphosphanylbenzoate
CID 101112052
[(E,5S,7S)-4,7-dimethyl-9-oxonon-3-en-5-yl] 2-diphenylphosphanylbenzoate
CID 10917707
butyl 2-diphenylphosphanylbenzoate
CID 87329990
1-(2-diphenylphosphanylphenyl)propane-1,2-dione;rhodium
CID 175984938
methyl 2-[[4-(dimethylamino)phenyl]-phenylphosphanyl]benzoate
CID 102464983
bis(2-diphenylphosphanylbenzoic acid);palladium(2+);dichloride
CID 10190846
CID 25169815
CID 25169815

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate?
The IUPAC name of [(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate (CID 10550577) is [(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate.
What is the SMILES notation for [(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate?
The canonical SMILES for [(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate is C=C(C)[C@H](C)[C@H](OC(=O)c1ccccc1P(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of [(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate?
The InChIKey is ZZWINERKQHHPTJ-WXVAWEFUSA-N. The full InChI is InChI=1S/C28H31O2P/c1-20(2)22(5)27(21(3)4)30-28(29)25-18-12-13-19-26(25)31(23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-19,21-22,27H,1H2,2-5H3/t22-,27+/m0/s1.
What are the key properties of [(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate?
[(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate has a molecular weight of 430.53 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-2,4,5-trimethylhex-5-en-3-yl] 2-diphenylphosphanylbenzoate is sourced from PubChem (CID 10550577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).