(3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol

C18H31NO — CID 102255592

IUPAC(3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol
SMILESCCCC/C=C/C=C/[C@@H]1CCC[C@H]2CC[C@@H](O)[C@H](C)N21
InChIInChI=1S/C18H31NO/c1-3-4-5-6-7-8-10-16-11-9-12-17-13-14-18(20)15(2)19(16)17/h6-8,10,15-18,20H,3-5,9,11-14H2,1-2H3/b7-6+,10-8+/t15-,16+,17-,18+/m0/s1
InChIKeyMGSVZAIVEUDBBE-UFNBOOLISA-N
MW277.45 g/mol
LogP4.06
Rot. Bonds5

About (3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol

(3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol (PubChem CID 102255592) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is (3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol.

Molecular Properties

Compound Name(3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol
PubChem CID102255592
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name(3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol
SMILESCCCC/C=C/C=C/[C@@H]1CCC[C@H]2CC[C@@H](O)[C@H](C)N21
InChIInChI=1S/C18H31NO/c1-3-4-5-6-7-8-10-16-11-9-12-17-13-14-18(20)15(2)19(16)17/h6-8,10,15-18,20H,3-5,9,11-14H2,1-2H3/b7-6+,10-8+/t15-,16+,17-,18+/m0/s1
InChIKeyMGSVZAIVEUDBBE-UFNBOOLISA-N
XLogP4.06
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol?
The IUPAC name of (3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol (CID 102255592) is (3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol.
What is the SMILES notation for (3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol?
The canonical SMILES for (3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol is CCCC/C=C/C=C/[C@@H]1CCC[C@H]2CC[C@@H](O)[C@H](C)N21.
What is the InChIKey of (3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol?
The InChIKey is MGSVZAIVEUDBBE-UFNBOOLISA-N. The full InChI is InChI=1S/C18H31NO/c1-3-4-5-6-7-8-10-16-11-9-12-17-13-14-18(20)15(2)19(16)17/h6-8,10,15-18,20H,3-5,9,11-14H2,1-2H3/b7-6+,10-8+/t15-,16+,17-,18+/m0/s1.
What are the key properties of (3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol?
(3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol has a molecular weight of 277.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S,9aS)-4-methyl-6-[(1E,3E)-octa-1,3-dienyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-3-ol is sourced from PubChem (CID 102255592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).