tert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate

C12H22O5 — CID 139248478

IUPACtert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate
SMILESCCC[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O5/c1-5-6-7-10(16-7)8(13)9(14)11(15)17-12(2,3)4/h7-10,13-14H,5-6H2,1-4H3/t7-,8+,9+,10+/m0/s1
InChIKeyWMQUDOKXFPPRJZ-SGIHWFKDSA-N
MW246.30 g/mol
LogP0.62
Rot. Bonds5

About tert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate

tert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate (PubChem CID 139248478) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate
PubChem CID139248478
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Nametert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate
SMILESCCC[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O5/c1-5-6-7-10(16-7)8(13)9(14)11(15)17-12(2,3)4/h7-10,13-14H,5-6H2,1-4H3/t7-,8+,9+,10+/m0/s1
InChIKeyWMQUDOKXFPPRJZ-SGIHWFKDSA-N
XLogP0.62
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate with MolForge

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Related Compounds

Botryolide A
CID 44448122
3,4-Dihydroxy-5-(1,2,3,4-tetrahydroxybutyl)oxolan-2-one
CID 219893
1,6-Diethyl hexarate
CID 228094
3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methyl ester
CID 12775384
methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 44354636
6-O-Palmitoyl-L-ascorbate
CID 44588046
Decarestrictine B
CID 3083078
(1S,3R,9R,10R)-9-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione
CID 10262664
methyl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 12775385
(S)-3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methyl ester
CID 44335252
(R)-3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-carboxylic acid methyl ester
CID 44335506
Methyl 2,3,5-trihydroxytridecanoate
CID 56839943

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate?
The IUPAC name of tert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate (CID 139248478) is tert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate.
What is the SMILES notation for tert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate?
The canonical SMILES for tert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate is CCC[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate?
The InChIKey is WMQUDOKXFPPRJZ-SGIHWFKDSA-N. The full InChI is InChI=1S/C12H22O5/c1-5-6-7-10(16-7)8(13)9(14)11(15)17-12(2,3)4/h7-10,13-14H,5-6H2,1-4H3/t7-,8+,9+,10+/m0/s1.
What are the key properties of tert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate?
tert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate has a molecular weight of 246.30 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2,3-dihydroxy-3-[(2S,3S)-3-propyloxiran-2-yl]propanoate is sourced from PubChem (CID 139248478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).