4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid

C13H18O4 — CID 161318836

IUPAC4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid
SMILESC[C@@H]1CC[C@H]2[C@@H]1CC[C@H]2OC(=O)C=CC(=O)O
InChIInChI=1S/C13H18O4/c1-8-2-3-10-9(8)4-5-11(10)17-13(16)7-6-12(14)15/h6-11H,2-5H2,1H3,(H,14,15)/t8-,9-,10+,11-/m1/s1
InChIKeyPYYSYBTWPIXVFS-CHWFTXMASA-N
MW238.28 g/mol
LogP2.00
Rot. Bonds3

About 4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid

4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid (PubChem CID 161318836) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid
PubChem CID161318836
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid
SMILESC[C@@H]1CC[C@H]2[C@@H]1CC[C@H]2OC(=O)C=CC(=O)O
InChIInChI=1S/C13H18O4/c1-8-2-3-10-9(8)4-5-11(10)17-13(16)7-6-12(14)15/h6-11H,2-5H2,1H3,(H,14,15)/t8-,9-,10+,11-/m1/s1
InChIKeyPYYSYBTWPIXVFS-CHWFTXMASA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid (CID 161318836) is 4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid is C[C@@H]1CC[C@H]2[C@@H]1CC[C@H]2OC(=O)C=CC(=O)O.
What is the InChIKey of 4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid?
The InChIKey is PYYSYBTWPIXVFS-CHWFTXMASA-N. The full InChI is InChI=1S/C13H18O4/c1-8-2-3-10-9(8)4-5-11(10)17-13(16)7-6-12(14)15/h6-11H,2-5H2,1H3,(H,14,15)/t8-,9-,10+,11-/m1/s1.
What are the key properties of 4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid?
4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 161318836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).