(4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol

C23H41NO — CID 10593797

IUPAC(4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol
SMILESCC(C)=CCC/C(C)=C/CCCN1CC[C@@H]2[C@H](CC[C@H](O)C2(C)C)C1
InChIInChI=1S/C23H41NO/c1-18(2)9-8-11-19(3)10-6-7-15-24-16-14-21-20(17-24)12-13-22(25)23(21,4)5/h9-10,20-22,25H,6-8,11-17H2,1-5H3/b19-10+/t20-,21-,22+/m1/s1
InChIKeyXMQPDGYFCQPEGQ-SIVSNHIKSA-N
MW347.59 g/mol
LogP5.58
Rot. Bonds7

About (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol

(4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol (PubChem CID 10593797) has the molecular formula C23H41NO and a molecular weight of 347.59 g/mol. Its IUPAC name is (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol.

Molecular Properties

Compound Name(4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol
PubChem CID10593797
Molecular FormulaC23H41NO
Molecular Weight347.59 g/mol
Exact Mass347.32
IUPAC Name(4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol
SMILESCC(C)=CCC/C(C)=C/CCCN1CC[C@@H]2[C@H](CC[C@H](O)C2(C)C)C1
InChIInChI=1S/C23H41NO/c1-18(2)9-8-11-19(3)10-6-7-15-24-16-14-21-20(17-24)12-13-22(25)23(21,4)5/h9-10,20-22,25H,6-8,11-17H2,1-5H3/b19-10+/t20-,21-,22+/m1/s1
InChIKeyXMQPDGYFCQPEGQ-SIVSNHIKSA-N
XLogP5.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.59
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol with MolForge

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Related Compounds

2-Dodecyl-5,8a-dimethyl-decahydro-isoquinolin-6-ol
CID 10383339
(6S,8aS)-2-((E)-5,9-Dimethyl-deca-4,8-dienyl)-5,5,8a-trimethyl-1,2,3,5,6,7,8,8a-octahydro-isoquinolin-6-ol
CID 10570470
(4aS,6S,8aS)-2-((E)-5,9-Dimethyl-deca-4,8-dienyl)-5,5,8a-trimethyl-decahydro-isoquinolin-6-ol
CID 10642360
(4aR,6S,8aS)-2-((E)-5,9-Dimethyl-deca-4,8-dienyl)-5,5,8a-trimethyl-decahydro-isoquinolin-6-ol
CID 10689977
(6R,8aR)-2-((E)-5,9-Dimethyl-deca-4,8-dienyl)-5,5,8a-trimethyl-1,2,3,5,6,7,8,8a-octahydro-isoquinolin-6-ol
CID 10784714
(6S,8aS)-2-Dodecyl-5,5,8a-trimethyl-1,2,3,5,6,7,8,8a-octahydro-isoquinolin-6-ol
CID 10618734
(6S,8aS)-5,5,8a-Trimethyl-2-tetradecyl-1,2,3,5,6,7,8,8a-octahydro-isoquinolin-6-ol
CID 10763053
(6R,8aS)-2-((E)-5,9-Dimethyl-deca-4,8-dienyl)-5,5,8a-trimethyl-1,2,3,5,6,7,8,8a-octahydro-isoquinolin-6-ol
CID 10546405
(6S,8aS)-5,5,8a-Trimethyl-2-octadecyl-1,2,3,5,6,7,8,8a-octahydro-isoquinolin-6-ol
CID 10694745
(2S,4aS,5S,8aR)-1,1,4a,6-tetramethyl-5-[[3-methylbut-2-enyl-[4-(3-methylbut-2-enylamino)butyl]amino]methyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 57334260
(4aS,5S,6S,8aS)-5,8a-Dimethyl-2-((E)-1,5,9-trimethyl-deca-4,8-dienyl)-decahydro-isoquinolin-6-ol
CID 44271469
(20S)-20-[(piperidin-1-yl)methyl]-4,4-dimethyl-5alpha-pregna-8,14-dien-3beta-ol
CID 9867118

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol?
The IUPAC name of (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol (CID 10593797) is (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol.
What is the SMILES notation for (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol?
The canonical SMILES for (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol is CC(C)=CCC/C(C)=C/CCCN1CC[C@@H]2[C@H](CC[C@H](O)C2(C)C)C1.
What is the InChIKey of (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol?
The InChIKey is XMQPDGYFCQPEGQ-SIVSNHIKSA-N. The full InChI is InChI=1S/C23H41NO/c1-18(2)9-8-11-19(3)10-6-7-15-24-16-14-21-20(17-24)12-13-22(25)23(21,4)5/h9-10,20-22,25H,6-8,11-17H2,1-5H3/b19-10+/t20-,21-,22+/m1/s1.
What are the key properties of (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol?
(4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol has a molecular weight of 347.59 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-2-[(4E)-5,9-dimethyldeca-4,8-dienyl]-5,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-6-ol is sourced from PubChem (CID 10593797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).