4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid

C12H18O5 — CID 122695941

IUPAC4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]1CC[C@@H]2O
InChIInChI=1S/C12H18O5/c13-9-3-1-8-7(9)2-4-10(8)17-12(16)6-5-11(14)15/h7-10,13H,1-6H2,(H,14,15)/t7-,8-,9-,10-/m0/s1
InChIKeyFDMQALXIGZFPGD-XKNYDFJKSA-N
MW242.27 g/mol
LogP0.94
Rot. Bonds4

About 4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid

4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid (PubChem CID 122695941) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid
PubChem CID122695941
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]1CC[C@@H]2O
InChIInChI=1S/C12H18O5/c13-9-3-1-8-7(9)2-4-10(8)17-12(16)6-5-11(14)15/h7-10,13H,1-6H2,(H,14,15)/t7-,8-,9-,10-/m0/s1
InChIKeyFDMQALXIGZFPGD-XKNYDFJKSA-N
XLogP0.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

[(1S,3aS,4R,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl] 5-oxohexanoate
CID 122693457
5-[[(1R,3aR,4S,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-5-oxopentanoic acid
CID 122693460
4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-4-oxobutanoic acid
CID 151449633
4-[[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid
CID 122693374
4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid
CID 135170741
4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 90139075
4-(4-aminocyclohexyl)oxy-4-oxobutanoic acid
CID 70322614
4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 129288700
(4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl) nitrate
CID 70432625
4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid
CID 91603165
4-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid
CID 159416480
4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid
CID 143507655

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid (CID 122695941) is 4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid is O=C(O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]1CC[C@@H]2O.
What is the InChIKey of 4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid?
The InChIKey is FDMQALXIGZFPGD-XKNYDFJKSA-N. The full InChI is InChI=1S/C12H18O5/c13-9-3-1-8-7(9)2-4-10(8)17-12(16)6-5-11(14)15/h7-10,13H,1-6H2,(H,14,15)/t7-,8-,9-,10-/m0/s1.
What are the key properties of 4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid?
4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid has a molecular weight of 242.27 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3aS,4S,6aS)-4-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 122695941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).