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

C22H30O5 — CID 56977105

IUPAC4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-(4-phenylbutanoyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid
SMILESO=C(O)CCCO[C@@H]1C[C@@H]2C[C@H](O)[C@@H](C(=O)CCCc3ccccc3)[C@@H]2C1
InChIInChI=1S/C22H30O5/c23-19(9-4-8-15-6-2-1-3-7-15)22-18-14-17(12-16(18)13-20(22)24)27-11-5-10-21(25)26/h1-3,6-7,16-18,20,22,24H,4-5,8-14H2,(H,25,26)/t16-,17-,18-,20+,22-/m1/s1
InChIKeyUTXRHLUIIXRGOP-LJKBXEIESA-N
MW374.48 g/mol
LogP3.24
Rot. Bonds10

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

4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-(4-phenylbutanoyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid (PubChem CID 56977105) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-(4-phenylbutanoyl)-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-(4-phenylbutanoyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid
PubChem CID56977105
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-(4-phenylbutanoyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid
SMILESO=C(O)CCCO[C@@H]1C[C@@H]2C[C@H](O)[C@@H](C(=O)CCCc3ccccc3)[C@@H]2C1
InChIInChI=1S/C22H30O5/c23-19(9-4-8-15-6-2-1-3-7-15)22-18-14-17(12-16(18)13-20(22)24)27-11-5-10-21(25)26/h1-3,6-7,16-18,20,22,24H,4-5,8-14H2,(H,25,26)/t16-,17-,18-,20+,22-/m1/s1
InChIKeyUTXRHLUIIXRGOP-LJKBXEIESA-N
XLogP3.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.24
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-(4-phenylbutanoyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid with MolForge

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Related Compounds

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CID 13046417
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CID 57105588
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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-(4-phenylbutanoyl)-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-(4-phenylbutanoyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid (CID 56977105) is 4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-(4-phenylbutanoyl)-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-(4-phenylbutanoyl)-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-(4-phenylbutanoyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid is O=C(O)CCCO[C@@H]1C[C@@H]2C[C@H](O)[C@@H](C(=O)CCCc3ccccc3)[C@@H]2C1.
What is the InChIKey of 4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-(4-phenylbutanoyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid?
The InChIKey is UTXRHLUIIXRGOP-LJKBXEIESA-N. The full InChI is InChI=1S/C22H30O5/c23-19(9-4-8-15-6-2-1-3-7-15)22-18-14-17(12-16(18)13-20(22)24)27-11-5-10-21(25)26/h1-3,6-7,16-18,20,22,24H,4-5,8-14H2,(H,25,26)/t16-,17-,18-,20+,22-/m1/s1.
What are the key properties of 4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-(4-phenylbutanoyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid?
4-[[(2R,3aR,4S,5S,6aS)-5-hydroxy-4-(4-phenylbutanoyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid has a molecular weight of 374.48 g/mol, XLogP of 3.24, 10 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-(4-phenylbutanoyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid is sourced from PubChem (CID 56977105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).