(4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one

C24H39NO2 — CID 10667082

IUPAC(4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one
SMILESCC(C)=CCC/C(C)=C/CCC(=O)N1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C24H39NO2/c1-18(2)9-7-10-19(3)11-8-12-22(27)25-16-14-20-23(4,5)21(26)13-15-24(20,6)17-25/h9,11,14,21,26H,7-8,10,12-13,15-17H2,1-6H3/b19-11+/t21-,24+/m0/s1
InChIKeyNFBITTUBOCRWPW-IMGQQDLPSA-N
MW373.58 g/mol
LogP5.42
Rot. Bonds6

About (4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one

(4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one (PubChem CID 10667082) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is (4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one.

Molecular Properties

Compound Name(4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one
PubChem CID10667082
Molecular FormulaC24H39NO2
Molecular Weight373.58 g/mol
Exact Mass373.30
IUPAC Name(4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one
SMILESCC(C)=CCC/C(C)=C/CCC(=O)N1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C24H39NO2/c1-18(2)9-7-10-19(3)11-8-12-22(27)25-16-14-20-23(4,5)21(26)13-15-24(20,6)17-25/h9,11,14,21,26H,7-8,10,12-13,15-17H2,1-6H3/b19-11+/t21-,24+/m0/s1
InChIKeyNFBITTUBOCRWPW-IMGQQDLPSA-N
XLogP5.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one?
The IUPAC name of (4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one (CID 10667082) is (4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one.
What is the SMILES notation for (4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one?
The canonical SMILES for (4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one is CC(C)=CCC/C(C)=C/CCC(=O)N1CC=C2C(C)(C)[C@@H](O)CC[C@]2(C)C1.
What is the InChIKey of (4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one?
The InChIKey is NFBITTUBOCRWPW-IMGQQDLPSA-N. The full InChI is InChI=1S/C24H39NO2/c1-18(2)9-7-10-19(3)11-8-12-22(27)25-16-14-20-23(4,5)21(26)13-15-24(20,6)17-25/h9,11,14,21,26H,7-8,10,12-13,15-17H2,1-6H3/b19-11+/t21-,24+/m0/s1.
What are the key properties of (4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one?
(4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one has a molecular weight of 373.58 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[(6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-isoquinolin-2-yl]-5,9-dimethyldeca-4,8-dien-1-one is sourced from PubChem (CID 10667082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).