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

C22H36O4 — CID 6449856

IUPAC5-[(3aR,5S,6S,6aR)-5-hydroxy-6-[(E,3R)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESCCCCCC[C@@H](O)/C=C/[C@H]1[C@@H]2CC(CCCCC(=O)O)=C[C@@H]2C[C@@H]1O
InChIInChI=1S/C22H36O4/c1-2-3-4-5-9-18(23)11-12-19-20-14-16(8-6-7-10-22(25)26)13-17(20)15-21(19)24/h11-13,17-21,23-24H,2-10,14-15H2,1H3,(H,25,26)/b12-11+/t17-,18-,19+,20-,21+/m1/s1
InChIKeyYEZIMJFDHJLYCT-DLPDBRSHSA-N
MW364.53 g/mol
LogP4.46
Rot. Bonds12

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

5-[(3aR,5S,6S,6aR)-5-hydroxy-6-[(E,3R)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (PubChem CID 6449856) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-[(E,3R)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aR,5S,6S,6aR)-5-hydroxy-6-[(E,3R)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
PubChem CID6449856
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name5-[(3aR,5S,6S,6aR)-5-hydroxy-6-[(E,3R)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESCCCCCC[C@@H](O)/C=C/[C@H]1[C@@H]2CC(CCCCC(=O)O)=C[C@@H]2C[C@@H]1O
InChIInChI=1S/C22H36O4/c1-2-3-4-5-9-18(23)11-12-19-20-14-16(8-6-7-10-22(25)26)13-17(20)15-21(19)24/h11-13,17-21,23-24H,2-10,14-15H2,1H3,(H,25,26)/b12-11+/t17-,18-,19+,20-,21+/m1/s1
InChIKeyYEZIMJFDHJLYCT-DLPDBRSHSA-N
XLogP4.46
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.46
H-Bond Donors ≤ 53
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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CID 5283102

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-[(E,3R)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The IUPAC name of 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-[(E,3R)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (CID 6449856) is 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-[(E,3R)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-[(E,3R)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The canonical SMILES for 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-[(E,3R)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is CCCCCC[C@@H](O)/C=C/[C@H]1[C@@H]2CC(CCCCC(=O)O)=C[C@@H]2C[C@@H]1O.
What is the InChIKey of 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-[(E,3R)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The InChIKey is YEZIMJFDHJLYCT-DLPDBRSHSA-N. The full InChI is InChI=1S/C22H36O4/c1-2-3-4-5-9-18(23)11-12-19-20-14-16(8-6-7-10-22(25)26)13-17(20)15-21(19)24/h11-13,17-21,23-24H,2-10,14-15H2,1H3,(H,25,26)/b12-11+/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-[(E,3R)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
5-[(3aR,5S,6S,6aR)-5-hydroxy-6-[(E,3R)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid has a molecular weight of 364.53 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,5S,6S,6aR)-5-hydroxy-6-[(E,3R)-3-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is sourced from PubChem (CID 6449856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).