[(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate

C26H45NO3 — CID 22297328

IUPAC[(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate
SMILESCCC/C=C/C=C/C(=O)O[C@H]1CC2C(CCC[C@H]2CCCCC(O)CCC)N[C@@H]1C
InChIInChI=1S/C26H45NO3/c1-4-6-7-8-9-18-26(29)30-25-19-23-21(14-10-11-16-22(28)13-5-2)15-12-17-24(23)27-20(25)3/h7-9,18,20-25,27-28H,4-6,10-17,19H2,1-3H3/b8-7+,18-9+/t20-,21-,22?,23?,24?,25+/m1/s1
InChIKeyRLTXIRPCJHXWEP-WEWLUPOXSA-N
MW419.65 g/mol
LogP5.70
Rot. Bonds12

About [(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate

[(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate (PubChem CID 22297328) has the molecular formula C26H45NO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate
PubChem CID22297328
Molecular FormulaC26H45NO3
Molecular Weight419.65 g/mol
Exact Mass419.34
IUPAC Name[(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate
SMILESCCC/C=C/C=C/C(=O)O[C@H]1CC2C(CCC[C@H]2CCCCC(O)CCC)N[C@@H]1C
InChIInChI=1S/C26H45NO3/c1-4-6-7-8-9-18-26(29)30-25-19-23-21(14-10-11-16-22(28)13-5-2)15-12-17-24(23)27-20(25)3/h7-9,18,20-25,27-28H,4-6,10-17,19H2,1-3H3/b8-7+,18-9+/t20-,21-,22?,23?,24?,25+/m1/s1
InChIKeyRLTXIRPCJHXWEP-WEWLUPOXSA-N
XLogP5.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate?
The IUPAC name of [(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate (CID 22297328) is [(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate.
What is the SMILES notation for [(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate?
The canonical SMILES for [(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate is CCC/C=C/C=C/C(=O)O[C@H]1CC2C(CCC[C@H]2CCCCC(O)CCC)N[C@@H]1C.
What is the InChIKey of [(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate?
The InChIKey is RLTXIRPCJHXWEP-WEWLUPOXSA-N. The full InChI is InChI=1S/C26H45NO3/c1-4-6-7-8-9-18-26(29)30-25-19-23-21(14-10-11-16-22(28)13-5-2)15-12-17-24(23)27-20(25)3/h7-9,18,20-25,27-28H,4-6,10-17,19H2,1-3H3/b8-7+,18-9+/t20-,21-,22?,23?,24?,25+/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate?
[(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate has a molecular weight of 419.65 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate is sourced from PubChem (CID 22297328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).