methyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate

C12H20O4 — CID 10955320

IUPACmethyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate
SMILESCCOC1C[C@H]2[C@@H](CC(=O)OC)CC[C@H]2O1
InChIInChI=1S/C12H20O4/c1-3-15-12-7-9-8(6-11(13)14-2)4-5-10(9)16-12/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-,12?/m1/s1
InChIKeyIBILOBUDCVECKC-SMRSKGNSSA-N
MW228.29 g/mol
LogP1.73
Rot. Bonds4

About methyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate

methyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate (PubChem CID 10955320) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate
PubChem CID10955320
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate
SMILESCCOC1C[C@H]2[C@@H](CC(=O)OC)CC[C@H]2O1
InChIInChI=1S/C12H20O4/c1-3-15-12-7-9-8(6-11(13)14-2)4-5-10(9)16-12/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-,12?/m1/s1
InChIKeyIBILOBUDCVECKC-SMRSKGNSSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate?
The IUPAC name of methyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate (CID 10955320) is methyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate is CCOC1C[C@H]2[C@@H](CC(=O)OC)CC[C@H]2O1.
What is the InChIKey of methyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate?
The InChIKey is IBILOBUDCVECKC-SMRSKGNSSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-15-12-7-9-8(6-11(13)14-2)4-5-10(9)16-12/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-,12?/m1/s1.
What are the key properties of methyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate?
methyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate has a molecular weight of 228.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,4R,6aR)-2-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate is sourced from PubChem (CID 10955320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).