tert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate

C15H28O7 — CID 10018897

IUPACtert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate
SMILESCOCOCC[C@H](CC(=O)OC(C)(C)C)[C@@H](C=O)OCOC
InChIInChI=1S/C15H28O7/c1-15(2,3)22-14(17)8-12(6-7-20-10-18-4)13(9-16)21-11-19-5/h9,12-13H,6-8,10-11H2,1-5H3/t12-,13-/m1/s1
InChIKeyJZJPYOJFSQNUKH-CHWSQXEVSA-N
MW320.38 g/mol
LogP1.53
Rot. Bonds12

About tert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate

tert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate (PubChem CID 10018897) has the molecular formula C15H28O7 and a molecular weight of 320.38 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate
PubChem CID10018897
Molecular FormulaC15H28O7
Molecular Weight320.38 g/mol
Exact Mass320.18
IUPAC Nametert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate
SMILESCOCOCC[C@H](CC(=O)OC(C)(C)C)[C@@H](C=O)OCOC
InChIInChI=1S/C15H28O7/c1-15(2,3)22-14(17)8-12(6-7-20-10-18-4)13(9-16)21-11-19-5/h9,12-13H,6-8,10-11H2,1-5H3/t12-,13-/m1/s1
InChIKeyJZJPYOJFSQNUKH-CHWSQXEVSA-N
XLogP1.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate
CID 135717549
tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate
CID 123336860
tert-butyl 3-hydroxy-6-methoxyhexanoate
CID 23355644
tert-butyl (3R)-3-(methoxymethyl)-4-oxopentanoate
CID 162016837
tert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate
CID 58782047
tert-butyl (3S)-3-hydroxy-6-oxohexanoate
CID 166706842
tert-butyl 3-formamido-4-hydroxybutanoate
CID 163370404
tert-butyl (3R,4R)-3-(aminomethyl)-4-methoxypentanoate
CID 158447815
ditert-butyl 4-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]octanedioate
CID 88883424
tert-butyl 3-(methoxymethoxy)-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
CID 11781545
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl 3,3-diaminopropanoate
CID 57031897

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate?
The IUPAC name of tert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate (CID 10018897) is tert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate is COCOCC[C@H](CC(=O)OC(C)(C)C)[C@@H](C=O)OCOC.
What is the InChIKey of tert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate?
The InChIKey is JZJPYOJFSQNUKH-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H28O7/c1-15(2,3)22-14(17)8-12(6-7-20-10-18-4)13(9-16)21-11-19-5/h9,12-13H,6-8,10-11H2,1-5H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate?
tert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate has a molecular weight of 320.38 g/mol, XLogP of 1.53, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-(methoxymethoxy)-3-[2-(methoxymethoxy)ethyl]-5-oxopentanoate is sourced from PubChem (CID 10018897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).