ethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate

C10H16O4 — CID 124709025

IUPACethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CCO[C@@H]2O[C@H]1C
InChIInChI=1S/C10H16O4/c1-3-12-9(11)8-6(2)14-10-7(8)4-5-13-10/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+,10+/m0/s1
InChIKeyFWSFXYKXVDMKSO-QHOPCYEYSA-N
MW200.23 g/mol
LogP0.95
Rot. Bonds2

About ethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate

ethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate (PubChem CID 124709025) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate
PubChem CID124709025
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CCO[C@@H]2O[C@H]1C
InChIInChI=1S/C10H16O4/c1-3-12-9(11)8-6(2)14-10-7(8)4-5-13-10/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+,10+/m0/s1
InChIKeyFWSFXYKXVDMKSO-QHOPCYEYSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate with MolForge

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Related Compounds

ethyl 2-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 10487113
ethyl 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanoate
CID 24749107
ethyl 2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)acetate
CID 118544513
ethyl 2-methyloxane-4-carboxylate
CID 131105017
ethyl 2-(2-methyloxolan-3-yl)acetate
CID 118541290
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate
CID 50741664
ethyl (3aR,4S,7aR)-6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate
CID 95241902
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate (CID 124709025) is ethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate is CCOC(=O)[C@H]1[C@@H]2CCO[C@@H]2O[C@H]1C.
What is the InChIKey of ethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate?
The InChIKey is FWSFXYKXVDMKSO-QHOPCYEYSA-N. The full InChI is InChI=1S/C10H16O4/c1-3-12-9(11)8-6(2)14-10-7(8)4-5-13-10/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+,10+/m0/s1.
What are the key properties of ethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate?
ethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,5S,6aR)-5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-carboxylate is sourced from PubChem (CID 124709025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).