ethyl 4-[(3R,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate

C13H22O3 — CID 134980362

IUPACethyl 4-[(3R,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate
SMILESCCOC(=O)CCC[C@H]1CO[C@H]2CCC[C@@H]12
InChIInChI=1S/C13H22O3/c1-2-15-13(14)8-3-5-10-9-16-12-7-4-6-11(10)12/h10-12H,2-9H2,1H3/t10-,11-,12-/m0/s1
InChIKeyNHACTGBIXLURHS-SRVKXCTJSA-N
MW226.32 g/mol
LogP2.53
Rot. Bonds5

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

ethyl 4-[(3R,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate (PubChem CID 134980362) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 4-[(3R,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3R,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate
PubChem CID134980362
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl 4-[(3R,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate
SMILESCCOC(=O)CCC[C@H]1CO[C@H]2CCC[C@@H]12
InChIInChI=1S/C13H22O3/c1-2-15-13(14)8-3-5-10-9-16-12-7-4-6-11(10)12/h10-12H,2-9H2,1H3/t10-,11-,12-/m0/s1
InChIKeyNHACTGBIXLURHS-SRVKXCTJSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-Butyl-4-methyldihydro-2(3H)-furanone
CID 62900
2(3H)-Furanone, dihydro-4-methyl-5-pentyl-
CID 97707
3-Methyl-gamma-decalactone
CID 106756
3-Heptyldihydro-5-methyl-2(3H)-furanone
CID 61990
2(3H)-Furanone, 5-butyldihydro-4-methyl-, cis-
CID 41285
5-Butyl-4-methyldihydro-2(3H)-furanone, trans-
CID 11084123
5-Butyl-4-methyldihydro-2(3H)-furanone, trans-(-)-
CID 11105597
10-Methyldodecan-4-olide
CID 21778195
Dihydro-4-methyl-5-(3-methylbutyl)-2(3H)-furanone
CID 110667
5-Butyl-4-methyldihydro-2(3H)-furanone, cis-(-)-
CID 11094871
2(3H)-Furanone, dihydro-5-(5-methoxy-1,5-dimethylhexyl)-
CID 108532
(3R,3aR,6aS)-3-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 44523416

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate?
The IUPAC name of ethyl 4-[(3R,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate (CID 134980362) is ethyl 4-[(3R,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[(3R,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate?
The canonical SMILES for ethyl 4-[(3R,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate is CCOC(=O)CCC[C@H]1CO[C@H]2CCC[C@@H]12.
What is the InChIKey of ethyl 4-[(3R,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate?
The InChIKey is NHACTGBIXLURHS-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H22O3/c1-2-15-13(14)8-3-5-10-9-16-12-7-4-6-11(10)12/h10-12H,2-9H2,1H3/t10-,11-,12-/m0/s1.
What are the key properties of ethyl 4-[(3R,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate?
ethyl 4-[(3R,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate has a molecular weight of 226.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl]butanoate is sourced from PubChem (CID 134980362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).