tert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate

C29H33O4P — CID 129272367

IUPACtert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
SMILESCO[C@@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C29H33O4P/c1-29(2,3)33-28(31)21-24(32-4)20-23(30)22-34(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,22,24H,20-21H2,1-4H3/t24-/m0/s1
InChIKeyZKSDERHMBQMLRR-DEOSSOPVSA-N
MW476.55 g/mol
LogP4.49
Rot. Bonds9

About tert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate

tert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate (PubChem CID 129272367) has the molecular formula C29H33O4P and a molecular weight of 476.55 g/mol. Its IUPAC name is tert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
PubChem CID129272367
Molecular FormulaC29H33O4P
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Nametert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
SMILESCO[C@@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C29H33O4P/c1-29(2,3)33-28(31)21-24(32-4)20-23(30)22-34(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,22,24H,20-21H2,1-4H3/t24-/m0/s1
InChIKeyZKSDERHMBQMLRR-DEOSSOPVSA-N
XLogP4.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate?
The IUPAC name of tert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate (CID 129272367) is tert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate.
What is the SMILES notation for tert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate?
The canonical SMILES for tert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate is CO[C@@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate?
The InChIKey is ZKSDERHMBQMLRR-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H33O4P/c1-29(2,3)33-28(31)21-24(32-4)20-23(30)22-34(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,22,24H,20-21H2,1-4H3/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate?
tert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate has a molecular weight of 476.55 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methoxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate is sourced from PubChem (CID 129272367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).