5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

C22H34O4 — CID 57081995

IUPAC5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESO=C(O)CCCCC1=C[C@@H]2C[C@@H](O)[C@H](C(=O)CCC3CCCCC3)[C@@H]2C1
InChIInChI=1S/C22H34O4/c23-19(11-10-15-6-2-1-3-7-15)22-18-13-16(8-4-5-9-21(25)26)12-17(18)14-20(22)24/h12,15,17-18,20,22,24H,1-11,13-14H2,(H,25,26)/t17-,18-,20-,22+/m1/s1
InChIKeyZQDKOUFSFPPDLQ-DBQGFPOUSA-N
MW362.51 g/mol
LogP4.50
Rot. Bonds9

About 5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (PubChem CID 57081995) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
PubChem CID57081995
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESO=C(O)CCCCC1=C[C@@H]2C[C@@H](O)[C@H](C(=O)CCC3CCCCC3)[C@@H]2C1
InChIInChI=1S/C22H34O4/c23-19(11-10-15-6-2-1-3-7-15)22-18-13-16(8-4-5-9-21(25)26)12-17(18)14-20(22)24/h12,15,17-18,20,22,24H,1-11,13-14H2,(H,25,26)/t17-,18-,20-,22+/m1/s1
InChIKeyZQDKOUFSFPPDLQ-DBQGFPOUSA-N
XLogP4.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The IUPAC name of 5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (CID 57081995) is 5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The canonical SMILES for 5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is O=C(O)CCCCC1=C[C@@H]2C[C@@H](O)[C@H](C(=O)CCC3CCCCC3)[C@@H]2C1.
What is the InChIKey of 5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The InChIKey is ZQDKOUFSFPPDLQ-DBQGFPOUSA-N. The full InChI is InChI=1S/C22H34O4/c23-19(11-10-15-6-2-1-3-7-15)22-18-13-16(8-4-5-9-21(25)26)12-17(18)14-20(22)24/h12,15,17-18,20,22,24H,1-11,13-14H2,(H,25,26)/t17-,18-,20-,22+/m1/s1.
What are the key properties of 5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid has a molecular weight of 362.51 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,5R,6R,6aR)-6-(3-cyclohexylpropanoyl)-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is sourced from PubChem (CID 57081995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).