(3R,4S)-6-(pyridin-2-ylmethoxy)-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol

C21H20N2O3 — CID 67591819

IUPAC(3R,4S)-6-(pyridin-2-ylmethoxy)-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@@H]1c2cc(OCc3ccccn3)ccc2OC[C@H]1Cc1ccccn1
InChIInChI=1S/C21H20N2O3/c24-21-15(11-16-5-1-3-9-22-16)13-26-20-8-7-18(12-19(20)21)25-14-17-6-2-4-10-23-17/h1-10,12,15,21,24H,11,13-14H2/t15-,21+/m1/s1
InChIKeyFQSZIOUPYZJVSF-VFNWGFHPSA-N
MW348.40 g/mol
LogP3.34
Rot. Bonds5

About (3R,4S)-6-(pyridin-2-ylmethoxy)-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol

(3R,4S)-6-(pyridin-2-ylmethoxy)-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 67591819) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3R,4S)-6-(pyridin-2-ylmethoxy)-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(3R,4S)-6-(pyridin-2-ylmethoxy)-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID67591819
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(3R,4S)-6-(pyridin-2-ylmethoxy)-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@@H]1c2cc(OCc3ccccn3)ccc2OC[C@H]1Cc1ccccn1
InChIInChI=1S/C21H20N2O3/c24-21-15(11-16-5-1-3-9-22-16)13-26-20-8-7-18(12-19(20)21)25-14-17-6-2-4-10-23-17/h1-10,12,15,21,24H,11,13-14H2/t15-,21+/m1/s1
InChIKeyFQSZIOUPYZJVSF-VFNWGFHPSA-N
XLogP3.34
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-(pyridin-2-ylmethoxy)-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (3R,4S)-6-(pyridin-2-ylmethoxy)-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol (CID 67591819) is (3R,4S)-6-(pyridin-2-ylmethoxy)-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (3R,4S)-6-(pyridin-2-ylmethoxy)-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (3R,4S)-6-(pyridin-2-ylmethoxy)-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol is O[C@@H]1c2cc(OCc3ccccn3)ccc2OC[C@H]1Cc1ccccn1.
What is the InChIKey of (3R,4S)-6-(pyridin-2-ylmethoxy)-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is FQSZIOUPYZJVSF-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-21-15(11-16-5-1-3-9-22-16)13-26-20-8-7-18(12-19(20)21)25-14-17-6-2-4-10-23-17/h1-10,12,15,21,24H,11,13-14H2/t15-,21+/m1/s1.
What are the key properties of (3R,4S)-6-(pyridin-2-ylmethoxy)-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol?
(3R,4S)-6-(pyridin-2-ylmethoxy)-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 348.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-(pyridin-2-ylmethoxy)-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 67591819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).