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

C22H36O4 — CID 67859657

IUPAC5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESCCCCCC(O)C/C=C/[C@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C22H36O4/c1-2-3-4-9-18(23)10-7-11-19-20-14-16(8-5-6-12-22(25)26)13-17(20)15-21(19)24/h7,11,13,17-21,23-24H,2-6,8-10,12,14-15H2,1H3,(H,25,26)/b11-7+/t17-,18?,19-,20-,21+/m0/s1
InChIKeyYYXUCOBWMXBMDO-SNYFDQGHSA-N
MW364.53 g/mol
LogP4.46
Rot. Bonds12

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

5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (PubChem CID 67859657) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
PubChem CID67859657
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
SMILESCCCCCC(O)C/C=C/[C@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C22H36O4/c1-2-3-4-9-18(23)10-7-11-19-20-14-16(8-5-6-12-22(25)26)13-17(20)15-21(19)24/h7,11,13,17-21,23-24H,2-6,8-10,12,14-15H2,1H3,(H,25,26)/b11-7+/t17-,18?,19-,20-,21+/m0/s1
InChIKeyYYXUCOBWMXBMDO-SNYFDQGHSA-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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Related Compounds

5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(Z,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 70409446
5-[(5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 91502606
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759066
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759065
5-[5-hydroxy-6-(3-hydroxy-5-methylnon-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 73081444
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 5311245
5-[(3aS,5R,6R,6aS)-6-[(E,4S)-4-ethyloct-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038607
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 5282235
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 91366837
5-[(3aR,5S,6S,6aR)-5-hydroxy-6-(8-hydroxyocta-1,7-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 67769663
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyhex-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91269767
5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 155515028

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid (CID 67859657) is 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is CCCCCC(O)C/C=C/[C@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
The InChIKey is YYXUCOBWMXBMDO-SNYFDQGHSA-N. The full InChI is InChI=1S/C22H36O4/c1-2-3-4-9-18(23)10-7-11-19-20-14-16(8-5-6-12-22(25)26)13-17(20)15-21(19)24/h7,11,13,17-21,23-24H,2-6,8-10,12,14-15H2,1H3,(H,25,26)/b11-7+/t17-,18?,19-,20-,21+/m0/s1.
What are the key properties of 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid?
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-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-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid is sourced from PubChem (CID 67859657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).