(3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine

C29H35NO4 — CID 142952877

IUPAC(3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
SMILESC[C@@H]1c2cc(O)ccc2OC[C@H]1c1ccc(O)cc1.C[C@H]1CCN(CCOc2ccccc2)C1
InChIInChI=1S/C16H16O3.C13H19NO/c1-10-14-8-13(18)6-7-16(14)19-9-15(10)11-2-4-12(17)5-3-11;1-12-7-8-14(11-12)9-10-15-13-5-3-2-4-6-13/h2-8,10,15,17-18H,9H2,1H3;2-6,12H,7-11H2,1H3/t10-,15-;12-/m10/s1
InChIKeyVOILFQFIXVKVCV-ONBPHDDQSA-N
MW461.60 g/mol
LogP5.78
Rot. Bonds5

About (3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine

(3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine (PubChem CID 142952877) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is (3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine.

Molecular Properties

Compound Name(3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
PubChem CID142952877
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name(3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
SMILESC[C@@H]1c2cc(O)ccc2OC[C@H]1c1ccc(O)cc1.C[C@H]1CCN(CCOc2ccccc2)C1
InChIInChI=1S/C16H16O3.C13H19NO/c1-10-14-8-13(18)6-7-16(14)19-9-15(10)11-2-4-12(17)5-3-11;1-12-7-8-14(11-12)9-10-15-13-5-3-2-4-6-13/h2-8,10,15,17-18H,9H2,1H3;2-6,12H,7-11H2,1H3/t10-,15-;12-/m10/s1
InChIKeyVOILFQFIXVKVCV-ONBPHDDQSA-N
XLogP5.78
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10115709
(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67603491
(3R,4R)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67558949
(2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 142818557
(3R,4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-6-ol
CID 67558112
(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 20703954
(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride
CID 10152337
(3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 54195958
(2R)-3-ethyl-2-methyl-1-(2-phenoxyethyl)pyrrolidine;(3R)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 142818585
1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 18355487
3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol
CID 54766328

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine?
The IUPAC name of (3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine (CID 142952877) is (3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine.
What is the SMILES notation for (3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine?
The canonical SMILES for (3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine is C[C@@H]1c2cc(O)ccc2OC[C@H]1c1ccc(O)cc1.C[C@H]1CCN(CCOc2ccccc2)C1.
What is the InChIKey of (3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine?
The InChIKey is VOILFQFIXVKVCV-ONBPHDDQSA-N. The full InChI is InChI=1S/C16H16O3.C13H19NO/c1-10-14-8-13(18)6-7-16(14)19-9-15(10)11-2-4-12(17)5-3-11;1-12-7-8-14(11-12)9-10-15-13-5-3-2-4-6-13/h2-8,10,15,17-18H,9H2,1H3;2-6,12H,7-11H2,1H3/t10-,15-;12-/m10/s1.
What are the key properties of (3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine?
(3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine has a molecular weight of 461.60 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine is sourced from PubChem (CID 142952877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).