(4aR,9aS)-4a-ethyl-2,3,4,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-6-ol

C13H17NO2 — CID 44597323

IUPAC(4aR,9aS)-4a-ethyl-2,3,4,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-6-ol
SMILESCC[C@]12CCNC[C@H]1Oc1ccc(O)cc12
InChIInChI=1S/C13H17NO2/c1-2-13-5-6-14-8-12(13)16-11-4-3-9(15)7-10(11)13/h3-4,7,12,14-15H,2,5-6,8H2,1H3/t12-,13-/m1/s1
InChIKeyQJJMTVYVGDVVPA-CHWSQXEVSA-N
MW219.28 g/mol
LogP1.79
Rot. Bonds1

About (4aR,9aS)-4a-ethyl-2,3,4,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-6-ol

(4aR,9aS)-4a-ethyl-2,3,4,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-6-ol (PubChem CID 44597323) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (4aR,9aS)-4a-ethyl-2,3,4,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-6-ol.

Molecular Properties

Compound Name(4aR,9aS)-4a-ethyl-2,3,4,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-6-ol
PubChem CID44597323
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(4aR,9aS)-4a-ethyl-2,3,4,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-6-ol
SMILESCC[C@]12CCNC[C@H]1Oc1ccc(O)cc12
InChIInChI=1S/C13H17NO2/c1-2-13-5-6-14-8-12(13)16-11-4-3-9(15)7-10(11)13/h3-4,7,12,14-15H,2,5-6,8H2,1H3/t12-,13-/m1/s1
InChIKeyQJJMTVYVGDVVPA-CHWSQXEVSA-N
XLogP1.79
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-4a-ethyl-2,3,4,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-6-ol?
The IUPAC name of (4aR,9aS)-4a-ethyl-2,3,4,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-6-ol (CID 44597323) is (4aR,9aS)-4a-ethyl-2,3,4,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-6-ol.
What is the SMILES notation for (4aR,9aS)-4a-ethyl-2,3,4,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-6-ol?
The canonical SMILES for (4aR,9aS)-4a-ethyl-2,3,4,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-6-ol is CC[C@]12CCNC[C@H]1Oc1ccc(O)cc12.
What is the InChIKey of (4aR,9aS)-4a-ethyl-2,3,4,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-6-ol?
The InChIKey is QJJMTVYVGDVVPA-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-13-5-6-14-8-12(13)16-11-4-3-9(15)7-10(11)13/h3-4,7,12,14-15H,2,5-6,8H2,1H3/t12-,13-/m1/s1.
What are the key properties of (4aR,9aS)-4a-ethyl-2,3,4,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-6-ol?
(4aR,9aS)-4a-ethyl-2,3,4,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-6-ol has a molecular weight of 219.28 g/mol, XLogP of 1.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-4a-ethyl-2,3,4,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridin-6-ol is sourced from PubChem (CID 44597323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).