(3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol

C10H11NO2 — CID 130958218

IUPAC(3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol
SMILESOC[C@H]1N=Cc2ccccc2[C@@H]1O
InChIInChI=1S/C10H11NO2/c12-6-9-10(13)8-4-2-1-3-7(8)5-11-9/h1-5,9-10,12-13H,6H2/t9-,10+/m1/s1
InChIKeyQQWVUZYAGOSENA-ZJUUUORDSA-N
MW177.20 g/mol
LogP0.51
Rot. Bonds1

About (3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol

(3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol (PubChem CID 130958218) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is (3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol
PubChem CID130958218
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name(3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol
SMILESOC[C@H]1N=Cc2ccccc2[C@@H]1O
InChIInChI=1S/C10H11NO2/c12-6-9-10(13)8-4-2-1-3-7(8)5-11-9/h1-5,9-10,12-13H,6H2/t9-,10+/m1/s1
InChIKeyQQWVUZYAGOSENA-ZJUUUORDSA-N
XLogP0.51
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol?
The IUPAC name of (3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol (CID 130958218) is (3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol.
What is the SMILES notation for (3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol?
The canonical SMILES for (3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol is OC[C@H]1N=Cc2ccccc2[C@@H]1O.
What is the InChIKey of (3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol?
The InChIKey is QQWVUZYAGOSENA-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H11NO2/c12-6-9-10(13)8-4-2-1-3-7(8)5-11-9/h1-5,9-10,12-13H,6H2/t9-,10+/m1/s1.
What are the key properties of (3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol?
(3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol has a molecular weight of 177.20 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol is sourced from PubChem (CID 130958218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).