ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate

C13H22O4 — CID 134963780

IUPACethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate
SMILESCCOC(=O)CCC[C@]1(C)CO[C@@H]2OCC[C@@H]21
InChIInChI=1S/C13H22O4/c1-3-15-11(14)5-4-7-13(2)9-17-12-10(13)6-8-16-12/h10,12H,3-9H2,1-2H3/t10-,12-,13+/m0/s1
InChIKeyJEMGTUBGRURKAW-WCFLWFBJSA-N
MW242.31 g/mol
LogP2.12
Rot. Bonds5

About ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate

ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate (PubChem CID 134963780) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate
PubChem CID134963780
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate
SMILESCCOC(=O)CCC[C@]1(C)CO[C@@H]2OCC[C@@H]21
InChIInChI=1S/C13H22O4/c1-3-15-11(14)5-4-7-13(2)9-17-12-10(13)6-8-16-12/h10,12H,3-9H2,1-2H3/t10-,12-,13+/m0/s1
InChIKeyJEMGTUBGRURKAW-WCFLWFBJSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate with MolForge

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Related Compounds

(3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
CID 56595625
5-t-Butyltetrahydro-furo[2,3-b]furan-2(3h)-one
CID 12624888
[(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 101536634
3-[2-(1,3-Dioxolan-2-yl)butyl]-4-ethyloxolane-2,5-dione
CID 22898123
ethyl 2-[(4S,7S,10S)-3,5-dioxatricyclo[5.2.1.04,8]decan-10-yl]acetate
CID 154650169
Methyl 2-[2-(5-ethoxy-3-methyloxolan-3-yl)cyclopentyl]acetate
CID 10912585
ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate
CID 24749107
(3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl) acetate
CID 121002469
[(2S,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 131872412
[(2S,3S,3aS,6aS)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 177453844
(2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 177472526

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate?
The IUPAC name of ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate (CID 134963780) is ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate.
What is the SMILES notation for ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate?
The canonical SMILES for ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate is CCOC(=O)CCC[C@]1(C)CO[C@@H]2OCC[C@@H]21.
What is the InChIKey of ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate?
The InChIKey is JEMGTUBGRURKAW-WCFLWFBJSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-15-11(14)5-4-7-13(2)9-17-12-10(13)6-8-16-12/h10,12H,3-9H2,1-2H3/t10-,12-,13+/m0/s1.
What are the key properties of ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate?
ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate has a molecular weight of 242.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate is sourced from PubChem (CID 134963780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).