(2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol

C18H27NO2S — CID 14488746

IUPAC(2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
SMILESCCCN1C[C@H](CSC)C[C@@H]2c3ccc(O)c(O)c3CC[C@H]21
InChIInChI=1S/C18H27NO2S/c1-3-8-19-10-12(11-22-2)9-15-13-5-7-17(20)18(21)14(13)4-6-16(15)19/h5,7,12,15-16,20-21H,3-4,6,8-11H2,1-2H3/t12-,15-,16-/m1/s1
InChIKeyZMAZRCLJSQUSJS-DAXOMENPSA-N
MW321.49 g/mol
LogP3.59
Rot. Bonds4

About (2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol

(2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol (PubChem CID 14488746) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is (2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol.

Molecular Properties

Compound Name(2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
PubChem CID14488746
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name(2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol
SMILESCCCN1C[C@H](CSC)C[C@@H]2c3ccc(O)c(O)c3CC[C@H]21
InChIInChI=1S/C18H27NO2S/c1-3-8-19-10-12(11-22-2)9-15-13-5-7-17(20)18(21)14(13)4-6-16(15)19/h5,7,12,15-16,20-21H,3-4,6,8-11H2,1-2H3/t12-,15-,16-/m1/s1
InChIKeyZMAZRCLJSQUSJS-DAXOMENPSA-N
XLogP3.59
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol?
The IUPAC name of (2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol (CID 14488746) is (2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol.
What is the SMILES notation for (2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol?
The canonical SMILES for (2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol is CCCN1C[C@H](CSC)C[C@@H]2c3ccc(O)c(O)c3CC[C@H]21.
What is the InChIKey of (2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol?
The InChIKey is ZMAZRCLJSQUSJS-DAXOMENPSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-3-8-19-10-12(11-22-2)9-15-13-5-7-17(20)18(21)14(13)4-6-16(15)19/h5,7,12,15-16,20-21H,3-4,6,8-11H2,1-2H3/t12-,15-,16-/m1/s1.
What are the key properties of (2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol?
(2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol has a molecular weight of 321.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10bR)-2-(methylsulfanylmethyl)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-7,8-diol is sourced from PubChem (CID 14488746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).