(4aS,5S,6S,8aS)-2-dodecylsulfinyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol

C23H45NO2S — CID 10431064

IUPAC(4aS,5S,6S,8aS)-2-dodecylsulfinyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol
SMILESCCCCCCCCCCCCS(=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C23H45NO2S/c1-4-5-6-7-8-9-10-11-12-13-18-27(26)24-17-15-21-20(2)22(25)14-16-23(21,3)19-24/h20-22,25H,4-19H2,1-3H3/t20-,21-,22-,23+,27?/m0/s1
InChIKeyKKPVHUBDLYGUIF-IBOFPESVSA-N
MW399.69 g/mol
LogP5.69
Rot. Bonds12

About (4aS,5S,6S,8aS)-2-dodecylsulfinyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol

(4aS,5S,6S,8aS)-2-dodecylsulfinyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol (PubChem CID 10431064) has the molecular formula C23H45NO2S and a molecular weight of 399.69 g/mol. Its IUPAC name is (4aS,5S,6S,8aS)-2-dodecylsulfinyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol.

Molecular Properties

Compound Name(4aS,5S,6S,8aS)-2-dodecylsulfinyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol
PubChem CID10431064
Molecular FormulaC23H45NO2S
Molecular Weight399.69 g/mol
Exact Mass399.32
IUPAC Name(4aS,5S,6S,8aS)-2-dodecylsulfinyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol
SMILESCCCCCCCCCCCCS(=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C23H45NO2S/c1-4-5-6-7-8-9-10-11-12-13-18-27(26)24-17-15-21-20(2)22(25)14-16-23(21,3)19-24/h20-22,25H,4-19H2,1-3H3/t20-,21-,22-,23+,27?/m0/s1
InChIKeyKKPVHUBDLYGUIF-IBOFPESVSA-N
XLogP5.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.69
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,6S,8aS)-2-dodecylsulfinyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol?
The IUPAC name of (4aS,5S,6S,8aS)-2-dodecylsulfinyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol (CID 10431064) is (4aS,5S,6S,8aS)-2-dodecylsulfinyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol.
What is the SMILES notation for (4aS,5S,6S,8aS)-2-dodecylsulfinyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol?
The canonical SMILES for (4aS,5S,6S,8aS)-2-dodecylsulfinyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol is CCCCCCCCCCCCS(=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1.
What is the InChIKey of (4aS,5S,6S,8aS)-2-dodecylsulfinyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol?
The InChIKey is KKPVHUBDLYGUIF-IBOFPESVSA-N. The full InChI is InChI=1S/C23H45NO2S/c1-4-5-6-7-8-9-10-11-12-13-18-27(26)24-17-15-21-20(2)22(25)14-16-23(21,3)19-24/h20-22,25H,4-19H2,1-3H3/t20-,21-,22-,23+,27?/m0/s1.
What are the key properties of (4aS,5S,6S,8aS)-2-dodecylsulfinyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol?
(4aS,5S,6S,8aS)-2-dodecylsulfinyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol has a molecular weight of 399.69 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,6S,8aS)-2-dodecylsulfinyl-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol is sourced from PubChem (CID 10431064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).