(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol

C30H35NO4 — CID 11363477

IUPAC(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESC[C@@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)cc4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
InChIInChI=1S/C30H35NO4/c1-19-14-15-31(17-19)20(2)18-34-26-11-6-23(7-12-26)30-29(22-4-8-24(32)9-5-22)21(3)27-16-25(33)10-13-28(27)35-30/h4-13,16,19-21,29-30,32-33H,14-15,17-18H2,1-3H3/t19-,20+,21-,29-,30+/m1/s1
InChIKeyAUBNMBTYWOGQSO-DEEMMSLNSA-N
MW473.61 g/mol
LogP6.23
Rot. Bonds6

About (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol

(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol (PubChem CID 11363477) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol
PubChem CID11363477
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESC[C@@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)cc4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1
InChIInChI=1S/C30H35NO4/c1-19-14-15-31(17-19)20(2)18-34-26-11-6-23(7-12-26)30-29(22-4-8-24(32)9-5-22)21(3)27-16-25(33)10-13-28(27)35-30/h4-13,16,19-21,29-30,32-33H,14-15,17-18H2,1-3H3/t19-,20+,21-,29-,30+/m1/s1
InChIKeyAUBNMBTYWOGQSO-DEEMMSLNSA-N
XLogP6.23
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol (CID 11363477) is (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol is C[C@@H]1CCN([C@@H](C)COc2ccc([C@@H]3Oc4ccc(O)cc4[C@@H](C)[C@@H]3c3ccc(O)cc3)cc2)C1.
What is the InChIKey of (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is AUBNMBTYWOGQSO-DEEMMSLNSA-N. The full InChI is InChI=1S/C30H35NO4/c1-19-14-15-31(17-19)20(2)18-34-26-11-6-23(7-12-26)30-29(22-4-8-24(32)9-5-22)21(3)27-16-25(33)10-13-28(27)35-30/h4-13,16,19-21,29-30,32-33H,14-15,17-18H2,1-3H3/t19-,20+,21-,29-,30+/m1/s1.
What are the key properties of (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol?
(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 473.61 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 11363477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).