ethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate

C21H33NO4 — CID 144644484

IUPACethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate
SMILESC=C/C=C(\C=C)CN1C[C@@H](C(=O)OCC)C[C@@H]2CC(OC)(OC)CC[C@H]21
InChIInChI=1S/C21H33NO4/c1-6-9-16(7-2)14-22-15-18(20(23)26-8-3)12-17-13-21(24-4,25-5)11-10-19(17)22/h6-7,9,17-19H,1-2,8,10-15H2,3-5H3/b16-9+/t17-,18+,19-/m1/s1
InChIKeySMGHOPVMJJKXMH-NFQWHKGOSA-N
MW363.50 g/mol
LogP3.33
Rot. Bonds8

About ethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate

ethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate (PubChem CID 144644484) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is ethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate
PubChem CID144644484
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Nameethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate
SMILESC=C/C=C(\C=C)CN1C[C@@H](C(=O)OCC)C[C@@H]2CC(OC)(OC)CC[C@H]21
InChIInChI=1S/C21H33NO4/c1-6-9-16(7-2)14-22-15-18(20(23)26-8-3)12-17-13-21(24-4,25-5)11-10-19(17)22/h6-7,9,17-19H,1-2,8,10-15H2,3-5H3/b16-9+/t17-,18+,19-/m1/s1
InChIKeySMGHOPVMJJKXMH-NFQWHKGOSA-N
XLogP3.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl (3R,4aR,6S,8aR)-6-hydroxy-1-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 129391483
ethyl (4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-carboxylate
CID 126657992
ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624702
ethyl 4-(4-ethenylcyclohexyl)cyclohexane-1-carboxylate
CID 89302696
ethyl (1S,5R)-bicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 159150821
ethyl 1-[(2Z)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienyl]piperidine-4-carboxylate
CID 89450106
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl 8-aminobicyclo[3.2.1]octane-3-carboxylate
CID 69301071
cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
CID 10583280
ethyl (3R,4aR,8aR)-1-methyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate
CID 90296606
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl 1-azabicyclo[3.2.1]octane-3-carboxylate
CID 59291480

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate (CID 144644484) is ethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate is C=C/C=C(\C=C)CN1C[C@@H](C(=O)OCC)C[C@@H]2CC(OC)(OC)CC[C@H]21.
What is the InChIKey of ethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate?
The InChIKey is SMGHOPVMJJKXMH-NFQWHKGOSA-N. The full InChI is InChI=1S/C21H33NO4/c1-6-9-16(7-2)14-22-15-18(20(23)26-8-3)12-17-13-21(24-4,25-5)11-10-19(17)22/h6-7,9,17-19H,1-2,8,10-15H2,3-5H3/b16-9+/t17-,18+,19-/m1/s1.
What are the key properties of ethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate?
ethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aR,8aR)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-6,6-dimethoxy-2,3,4,4a,5,7,8,8a-octahydroquinoline-3-carboxylate is sourced from PubChem (CID 144644484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).