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

C20H34O5 — CID 57073946

IUPAC4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid
SMILESCCCCCCCC(=O)[C@H]1[C@@H]2C[C@H](OCCCC(=O)O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C20H34O5/c1-2-3-4-5-6-8-17(21)20-16-13-15(11-14(16)12-18(20)22)25-10-7-9-19(23)24/h14-16,18,20,22H,2-13H2,1H3,(H,23,24)/t14-,15-,16-,18+,20-/m1/s1
InChIKeyNDOGIMNGACSGCN-OIMSXUDKSA-N
MW354.49 g/mol
LogP3.57
Rot. Bonds12

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

4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid (PubChem CID 57073946) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid
PubChem CID57073946
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid
SMILESCCCCCCCC(=O)[C@H]1[C@@H]2C[C@H](OCCCC(=O)O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C20H34O5/c1-2-3-4-5-6-8-17(21)20-16-13-15(11-14(16)12-18(20)22)25-10-7-9-19(23)24/h14-16,18,20,22H,2-13H2,1H3,(H,23,24)/t14-,15-,16-,18+,20-/m1/s1
InChIKeyNDOGIMNGACSGCN-OIMSXUDKSA-N
XLogP3.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid?
The IUPAC name of 4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid (CID 57073946) is 4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid is CCCCCCCC(=O)[C@H]1[C@@H]2C[C@H](OCCCC(=O)O)C[C@@H]2C[C@@H]1O.
What is the InChIKey of 4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid?
The InChIKey is NDOGIMNGACSGCN-OIMSXUDKSA-N. The full InChI is InChI=1S/C20H34O5/c1-2-3-4-5-6-8-17(21)20-16-13-15(11-14(16)12-18(20)22)25-10-7-9-19(23)24/h14-16,18,20,22H,2-13H2,1H3,(H,23,24)/t14-,15-,16-,18+,20-/m1/s1.
What are the key properties of 4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid?
4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid has a molecular weight of 354.49 g/mol, XLogP of 3.57, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-octanoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid is sourced from PubChem (CID 57073946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).