methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate

C25H25O4P — CID 129011469

IUPACmethyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
SMILESCOC(=O)C[C@@H](O)CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25O4P/c1-29-25(28)18-20(26)17-21(27)19-30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19-20,26H,17-18H2,1H3/t20-/m0/s1
InChIKeyHIJZDQRODNGUPL-FQEVSTJZSA-N
MW420.45 g/mol
LogP2.67
Rot. Bonds8

About methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate

methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate (PubChem CID 129011469) has the molecular formula C25H25O4P and a molecular weight of 420.45 g/mol. Its IUPAC name is methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate.

Molecular Properties

Compound Namemethyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
PubChem CID129011469
Molecular FormulaC25H25O4P
Molecular Weight420.45 g/mol
Exact Mass420.15
IUPAC Namemethyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
SMILESCOC(=O)C[C@@H](O)CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25O4P/c1-29-25(28)18-20(26)17-21(27)19-30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19-20,26H,17-18H2,1H3/t20-/m0/s1
InChIKeyHIJZDQRODNGUPL-FQEVSTJZSA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-5-(triphenyl-λ5-phosphanylidene)pentanoate;hydrobromide
CID 146120929
5-methoxy-4-methyl-1-(triphenyl-λ5-phosphanylidene)pentan-2-one
CID 123539955
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
tert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
CID 129272367
methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate
CID 57115964
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoic acid
CID 87454435
methyl (3R)-3-diphenylphosphoryl-3-phenylpropanoate
CID 102493910
methyl 3-diphenylphosphoryl-3-phenylpropanoate
CID 139256756
methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
CID 54384932
tert-butyl (3S)-3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
CID 144775333
tert-butyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
CID 140746850

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate?
The IUPAC name of methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate (CID 129011469) is methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate.
What is the SMILES notation for methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate?
The canonical SMILES for methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate is COC(=O)C[C@@H](O)CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate?
The InChIKey is HIJZDQRODNGUPL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25O4P/c1-29-25(28)18-20(26)17-21(27)19-30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19-20,26H,17-18H2,1H3/t20-/m0/s1.
What are the key properties of methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate?
methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate has a molecular weight of 420.45 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate is sourced from PubChem (CID 129011469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).