methyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate

C15H25NO6 — CID 11883252

IUPACmethyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
SMILESCCC(CC)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCC(=O)OC
InChIInChI=1S/C15H25NO6/c1-4-9(5-2)15(18)16-10-6-21-14-11(7-22-13(10)14)20-8-12(17)19-3/h9-11,13-14H,4-8H2,1-3H3,(H,16,18)/t10-,11+,13+,14+/m0/s1
InChIKeyGEOXIMOFAAGLKL-OIMNJJJWSA-N
MW315.37 g/mol
LogP0.26
Rot. Bonds7

About methyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate

methyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate (PubChem CID 11883252) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
PubChem CID11883252
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namemethyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
SMILESCCC(CC)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCC(=O)OC
InChIInChI=1S/C15H25NO6/c1-4-9(5-2)15(18)16-10-6-21-14-11(7-22-13(10)14)20-8-12(17)19-3/h9-11,13-14H,4-8H2,1-3H3,(H,16,18)/t10-,11+,13+,14+/m0/s1
InChIKeyGEOXIMOFAAGLKL-OIMNJJJWSA-N
XLogP0.26
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate?
The IUPAC name of methyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate (CID 11883252) is methyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate is CCC(CC)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCC(=O)OC.
What is the InChIKey of methyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate?
The InChIKey is GEOXIMOFAAGLKL-OIMNJJJWSA-N. The full InChI is InChI=1S/C15H25NO6/c1-4-9(5-2)15(18)16-10-6-21-14-11(7-22-13(10)14)20-8-12(17)19-3/h9-11,13-14H,4-8H2,1-3H3,(H,16,18)/t10-,11+,13+,14+/m0/s1.
What are the key properties of methyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate?
methyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate has a molecular weight of 315.37 g/mol, XLogP of 0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,3aR,6R,6aS)-3-(2-ethylbutanoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate is sourced from PubChem (CID 11883252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).