ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate

C12H20O4 — CID 24749107

IUPACethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate
SMILESCCOC(=O)CCC[C@H]1CO[C@H]2OCC[C@@H]12
InChIInChI=1S/C12H20O4/c1-2-14-11(13)5-3-4-9-8-16-12-10(9)6-7-15-12/h9-10,12H,2-8H2,1H3/t9-,10-,12+/m0/s1
InChIKeyBGUYKZXUEKWKLZ-JBLDHEPKSA-N
MW228.29 g/mol
LogP1.73
Rot. Bonds5

About ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate

ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate (PubChem CID 24749107) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate
PubChem CID24749107
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate
SMILESCCOC(=O)CCC[C@H]1CO[C@H]2OCC[C@@H]12
InChIInChI=1S/C12H20O4/c1-2-14-11(13)5-3-4-9-8-16-12-10(9)6-7-15-12/h9-10,12H,2-8H2,1H3/t9-,10-,12+/m0/s1
InChIKeyBGUYKZXUEKWKLZ-JBLDHEPKSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate with MolForge

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Related Compounds

ethyl 2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetate
CID 118544513
ethyl 4-[(2R)-oxiran-2-yl]butanoate
CID 10607030
1-[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]propan-2-one
CID 142033867
ethyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 10487113
(3aS,4R,6aR)-4-[3-(1,3-dioxan-2-yl)propyl]-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan
CID 134948075
ethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate
CID 124709025
ethyl 3-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]propanoate
CID 90286026
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970
ethyl 3-[(2R,3R)-2-methoxyoxolan-3-yl]propanoate
CID 45094642
ethyl 5-(oxolan-3-yl)pentanoate
CID 142409094
4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile
CID 12025669
diethyl hexanedioate
CID 160747628

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate?
The IUPAC name of ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate (CID 24749107) is ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate.
What is the SMILES notation for ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate?
The canonical SMILES for ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate is CCOC(=O)CCC[C@H]1CO[C@H]2OCC[C@@H]12.
What is the InChIKey of ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate?
The InChIKey is BGUYKZXUEKWKLZ-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-14-11(13)5-3-4-9-8-16-12-10(9)6-7-15-12/h9-10,12H,2-8H2,1H3/t9-,10-,12+/m0/s1.
What are the key properties of ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate?
ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate has a molecular weight of 228.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate is sourced from PubChem (CID 24749107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).