tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate

C24H30O5 — CID 21040751

IUPACtert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H30O5/c1-24(2,3)29-23(26)15-21(25)14-22(28-17-20-12-8-5-9-13-20)18-27-16-19-10-6-4-7-11-19/h4-13,22H,14-18H2,1-3H3/t22-/m0/s1
InChIKeyNIDSBTULOKPRER-QFIPXVFZSA-N
MW398.50 g/mol
LogP4.48
Rot. Bonds11

About tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate

tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate (PubChem CID 21040751) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate.

Molecular Properties

Compound Nametert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate
PubChem CID21040751
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Nametert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H30O5/c1-24(2,3)29-23(26)15-21(25)14-22(28-17-20-12-8-5-9-13-20)18-27-16-19-10-6-4-7-11-19/h4-13,22H,14-18H2,1-3H3/t22-/m0/s1
InChIKeyNIDSBTULOKPRER-QFIPXVFZSA-N
XLogP4.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-oxo-5-phenylmethoxynonanoate
CID 57272843
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
tert-butyl (3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-phenylmethoxyhexanoate
CID 141144688
tert-butyl (5S)-6-[(4-chlorophenyl)methoxy]-5-hydroxy-3-oxohexanoate
CID 141122151
tert-butyl N-[2-(1-hydroxy-3-phenylmethoxypropan-2-yl)oxyethyl]carbamate
CID 86645501
methyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylmethoxypropanoate
CID 67023671
tert-butyl 4-methoxy-2,2-dimethyl-5-phenylmethoxypentanoate
CID 172759732
tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 98046171
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid
CID 57287716
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl (3R)-3-(hydroxymethyl)-4-(phenylmethoxymethoxy)butanoate
CID 10870620
tert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate
CID 11038252

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate?
The IUPAC name of tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate (CID 21040751) is tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate.
What is the SMILES notation for tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate?
The canonical SMILES for tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate is CC(C)(C)OC(=O)CC(=O)C[C@@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate?
The InChIKey is NIDSBTULOKPRER-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30O5/c1-24(2,3)29-23(26)15-21(25)14-22(28-17-20-12-8-5-9-13-20)18-27-16-19-10-6-4-7-11-19/h4-13,22H,14-18H2,1-3H3/t22-/m0/s1.
What are the key properties of tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate?
tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate has a molecular weight of 398.50 g/mol, XLogP of 4.48, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate is sourced from PubChem (CID 21040751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).