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

C22H38O5 — CID 57007519

IUPAC4-[[(2R,3aR,4S,5S,6aS)-4-(4,4-dimethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid
SMILESCCCCC(C)(C)CCC(=O)[C@H]1[C@@H]2C[C@H](OCCCC(=O)O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C22H38O5/c1-4-5-9-22(2,3)10-8-18(23)21-17-14-16(12-15(17)13-19(21)24)27-11-6-7-20(25)26/h15-17,19,21,24H,4-14H2,1-3H3,(H,25,26)/t15-,16-,17-,19+,21-/m1/s1
InChIKeyHVIDFKLNCUUTOE-VVBRCAISSA-N
MW382.54 g/mol
LogP4.21
Rot. Bonds12

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

4-[[(2R,3aR,4S,5S,6aS)-4-(4,4-dimethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid (PubChem CID 57007519) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 4-[[(2R,3aR,4S,5S,6aS)-4-(4,4-dimethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[(2R,3aR,4S,5S,6aS)-4-(4,4-dimethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid
PubChem CID57007519
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name4-[[(2R,3aR,4S,5S,6aS)-4-(4,4-dimethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid
SMILESCCCCC(C)(C)CCC(=O)[C@H]1[C@@H]2C[C@H](OCCCC(=O)O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C22H38O5/c1-4-5-9-22(2,3)10-8-18(23)21-17-14-16(12-15(17)13-19(21)24)27-11-6-7-20(25)26/h15-17,19,21,24H,4-14H2,1-3H3,(H,25,26)/t15-,16-,17-,19+,21-/m1/s1
InChIKeyHVIDFKLNCUUTOE-VVBRCAISSA-N
XLogP4.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.21
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)-4-(4,4-dimethyloctanoyl)-5-hydroxy-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)-4-(4,4-dimethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid?
The IUPAC name of 4-[[(2R,3aR,4S,5S,6aS)-4-(4,4-dimethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid (CID 57007519) is 4-[[(2R,3aR,4S,5S,6aS)-4-(4,4-dimethyloctanoyl)-5-hydroxy-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)-4-(4,4-dimethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[(2R,3aR,4S,5S,6aS)-4-(4,4-dimethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid is CCCCC(C)(C)CCC(=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)-4-(4,4-dimethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid?
The InChIKey is HVIDFKLNCUUTOE-VVBRCAISSA-N. The full InChI is InChI=1S/C22H38O5/c1-4-5-9-22(2,3)10-8-18(23)21-17-14-16(12-15(17)13-19(21)24)27-11-6-7-20(25)26/h15-17,19,21,24H,4-14H2,1-3H3,(H,25,26)/t15-,16-,17-,19+,21-/m1/s1.
What are the key properties of 4-[[(2R,3aR,4S,5S,6aS)-4-(4,4-dimethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid?
4-[[(2R,3aR,4S,5S,6aS)-4-(4,4-dimethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid has a molecular weight of 382.54 g/mol, XLogP of 4.21, 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)-4-(4,4-dimethyloctanoyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid is sourced from PubChem (CID 57007519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).