tert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate

C13H22O5 — CID 11108014

IUPACtert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@]1(O)C[C@@H](O)C[C@H]2O[C@]21C
InChIInChI=1S/C13H22O5/c1-11(2,3)18-10(15)7-13(16)6-8(14)5-9-12(13,4)17-9/h8-9,14,16H,5-7H2,1-4H3/t8-,9+,12+,13+/m0/s1
InChIKeyBKTOMIBBJRYHEU-HIAZDOBYSA-N
MW258.31 g/mol
LogP0.76
Rot. Bonds2

About tert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate

tert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate (PubChem CID 11108014) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
PubChem CID11108014
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nametert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@]1(O)C[C@@H](O)C[C@H]2O[C@]21C
InChIInChI=1S/C13H22O5/c1-11(2,3)18-10(15)7-13(16)6-8(14)5-9-12(13,4)17-9/h8-9,14,16H,5-7H2,1-4H3/t8-,9+,12+,13+/m0/s1
InChIKeyBKTOMIBBJRYHEU-HIAZDOBYSA-N
XLogP0.76
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate with MolForge

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Related Compounds

Laevinol F
CID 5326388
laevinols G
CID 5326389
(2R)-2-[(1aR,3aS,4R,7S,7aR,7bS)-7a-hydroxy-1a,4-dimethyl-2,3,3a,4,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-7-yl]propanoic acid
CID 21575630
Nsc255045
CID 318481
methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 163038602
(1~{S},2~{R},4~{R},5~{S},6~{S})-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
CID 166607344
rac-2-Methyleneoxy-1-O-octyl-myo-inistol
CID 3793212
[(3R,4R,5S,6S,7R,8S)-4,5,6,7-tetrahydroxy-2-oxaspiro[2.5]octan-8-yl] hexadecanoate
CID 465299
methyl (1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexane-1-carboxylate
CID 10987836
(5S,6R,7R)-6,7-dihydroxy-6-methyl-1-oxaspiro[4.5]decan-2-one
CID 71665815
(1R,3R,4S,5R,8R)-1,3,4,8-tetrahydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 101719589
(1R,2R,3R,4S,5R,6S)-3,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid
CID 126961879

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate (CID 11108014) is tert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate is CC(C)(C)OC(=O)C[C@]1(O)C[C@@H](O)C[C@H]2O[C@]21C.
What is the InChIKey of tert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
The InChIKey is BKTOMIBBJRYHEU-HIAZDOBYSA-N. The full InChI is InChI=1S/C13H22O5/c1-11(2,3)18-10(15)7-13(16)6-8(14)5-9-12(13,4)17-9/h8-9,14,16H,5-7H2,1-4H3/t8-,9+,12+,13+/m0/s1.
What are the key properties of tert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate?
tert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate has a molecular weight of 258.31 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2R,4S,6R)-2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl]acetate is sourced from PubChem (CID 11108014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).