ethyl 2-[(3R,3aR,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetate

C11H18O4 — CID 118424603

IUPACethyl 2-[(3R,3aR,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetate
SMILESCCOC(=O)CC1CO[C@@H]2[C@H](C)CO[C@H]12
InChIInChI=1S/C11H18O4/c1-3-13-9(12)4-8-6-15-10-7(2)5-14-11(8)10/h7-8,10-11H,3-6H2,1-2H3/t7-,8?,10-,11-/m1/s1
InChIKeyQUXJIRUNHSSVBR-WAOAVRLKSA-N
MW214.26 g/mol
LogP0.99
Rot. Bonds3

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

ethyl 2-[(3R,3aR,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetate (PubChem CID 118424603) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 2-[(3R,3aR,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,3aR,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetate
PubChem CID118424603
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 2-[(3R,3aR,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetate
SMILESCCOC(=O)CC1CO[C@@H]2[C@H](C)CO[C@H]12
InChIInChI=1S/C11H18O4/c1-3-13-9(12)4-8-6-15-10-7(2)5-14-11(8)10/h7-8,10-11H,3-6H2,1-2H3/t7-,8?,10-,11-/m1/s1
InChIKeyQUXJIRUNHSSVBR-WAOAVRLKSA-N
XLogP0.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,3aR,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetate?
The IUPAC name of ethyl 2-[(3R,3aR,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetate (CID 118424603) is ethyl 2-[(3R,3aR,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R,3aR,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetate?
The canonical SMILES for ethyl 2-[(3R,3aR,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetate is CCOC(=O)CC1CO[C@@H]2[C@H](C)CO[C@H]12.
What is the InChIKey of ethyl 2-[(3R,3aR,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetate?
The InChIKey is QUXJIRUNHSSVBR-WAOAVRLKSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-13-9(12)4-8-6-15-10-7(2)5-14-11(8)10/h7-8,10-11H,3-6H2,1-2H3/t7-,8?,10-,11-/m1/s1.
What are the key properties of ethyl 2-[(3R,3aR,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetate?
ethyl 2-[(3R,3aR,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetate has a molecular weight of 214.26 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,3aR,6aR)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetate is sourced from PubChem (CID 118424603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).