(9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol

C11H13NO3 — CID 977765

IUPAC(9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol
SMILESO[C@@H]1CNCc2cc3c(cc21)OCCO3
InChIInChI=1S/C11H13NO3/c13-9-6-12-5-7-3-10-11(4-8(7)9)15-2-1-14-10/h3-4,9,12-13H,1-2,5-6H2/t9-/m1/s1
InChIKeyWVJYDTDWGIPKIU-SECBINFHSA-N
MW207.23 g/mol
LogP0.59
Rot. Bonds

About (9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol

(9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol (PubChem CID 977765) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol.

Molecular Properties

Compound Name(9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol
PubChem CID977765
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol
SMILESO[C@@H]1CNCc2cc3c(cc21)OCCO3
InChIInChI=1S/C11H13NO3/c13-9-6-12-5-7-3-10-11(4-8(7)9)15-2-1-14-10/h3-4,9,12-13H,1-2,5-6H2/t9-/m1/s1
InChIKeyWVJYDTDWGIPKIU-SECBINFHSA-N
XLogP0.59
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol?
The IUPAC name of (9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol (CID 977765) is (9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol.
What is the SMILES notation for (9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol?
The canonical SMILES for (9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol is O[C@@H]1CNCc2cc3c(cc21)OCCO3.
What is the InChIKey of (9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol?
The InChIKey is WVJYDTDWGIPKIU-SECBINFHSA-N. The full InChI is InChI=1S/C11H13NO3/c13-9-6-12-5-7-3-10-11(4-8(7)9)15-2-1-14-10/h3-4,9,12-13H,1-2,5-6H2/t9-/m1/s1.
What are the key properties of (9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol?
(9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol has a molecular weight of 207.23 g/mol, XLogP of 0.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-9-ol is sourced from PubChem (CID 977765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).