(2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol

C25H33NO3 — CID 142952844

IUPAC(2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol
SMILESC[C@H](CN1C[C@@H](C)[C@@H](C)C1)Oc1ccc([C@H]2C[C@H](C)c3cc(O)ccc3O2)cc1
InChIInChI=1S/C25H33NO3/c1-16-11-25(29-24-10-7-21(27)12-23(16)24)20-5-8-22(9-6-20)28-19(4)15-26-13-17(2)18(3)14-26/h5-10,12,16-19,25,27H,11,13-15H2,1-4H3/t16-,17-,18+,19+,25+/m0/s1
InChIKeyOMOONEZFVRKKCJ-VVWTYHIDSA-N
MW395.54 g/mol
LogP5.37
Rot. Bonds5

About (2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol

(2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol (PubChem CID 142952844) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is (2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name(2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol
PubChem CID142952844
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name(2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol
SMILESC[C@H](CN1C[C@@H](C)[C@@H](C)C1)Oc1ccc([C@H]2C[C@H](C)c3cc(O)ccc3O2)cc1
InChIInChI=1S/C25H33NO3/c1-16-11-25(29-24-10-7-21(27)12-23(16)24)20-5-8-22(9-6-20)28-19(4)15-26-13-17(2)18(3)14-26/h5-10,12,16-19,25,27H,11,13-15H2,1-4H3/t16-,17-,18+,19+,25+/m0/s1
InChIKeyOMOONEZFVRKKCJ-VVWTYHIDSA-N
XLogP5.37
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol with MolForge

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Related Compounds

(3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol
CID 142952864
(2R,4R)-2-(4-hydroxyphenyl)-4-(sulfanylmethyl)-3,4-dihydro-2H-chromen-6-ol
CID 147786035
(4R)-2-(4-propan-2-yloxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104950213
(2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 142818557
ethane;(2R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-ol;2-methylpropane
CID 142956929
(4R)-2-(4-ethylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104951076
2-(4-hydroxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-4-ol
CID 114715244
(2S,3R)-3-(hydroxymethyl)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-ol
CID 11482661
4-(4-amino-7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenol
CID 114708803
(2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol
CID 78425886
(2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 11431419
(2R,4R)-4-methyl-2-phenyl-3,4-dihydro-2H-chromene
CID 100969448

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of (2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol (CID 142952844) is (2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for (2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for (2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol is C[C@H](CN1C[C@@H](C)[C@@H](C)C1)Oc1ccc([C@H]2C[C@H](C)c3cc(O)ccc3O2)cc1.
What is the InChIKey of (2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is OMOONEZFVRKKCJ-VVWTYHIDSA-N. The full InChI is InChI=1S/C25H33NO3/c1-16-11-25(29-24-10-7-21(27)12-23(16)24)20-5-8-22(9-6-20)28-19(4)15-26-13-17(2)18(3)14-26/h5-10,12,16-19,25,27H,11,13-15H2,1-4H3/t16-,17-,18+,19+,25+/m0/s1.
What are the key properties of (2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol?
(2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 395.54 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[4-[(2R)-1-[(3R,4S)-3,4-dimethylpyrrolidin-1-yl]propan-2-yl]oxyphenyl]-4-methyl-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 142952844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).