5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one;hydrochloride

C21H22ClNO5 — CID 66934034

IUPAC5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one;hydrochloride
SMILESCN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)[C@@H]1CO.Cl
InChIInChI=1S/C21H21NO5.ClH/c1-22-8-7-13(14(22)11-23)19-15(24)9-16(25)20-17(26)10-18(27-21(19)20)12-5-3-2-4-6-12;/h2-6,9-10,13-14,23-25H,7-8,11H2,1H3;1H/t13-,14+;/m1./s1
InChIKeyQUQSBMYCYZBVNI-DFQHDRSWSA-N
MW403.86 g/mol
LogP3.07
Rot. Bonds3

About 5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one;hydrochloride

5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one;hydrochloride (PubChem CID 66934034) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is 5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one;hydrochloride.

Molecular Properties

Compound Name5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one;hydrochloride
PubChem CID66934034
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one;hydrochloride
SMILESCN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)[C@@H]1CO.Cl
InChIInChI=1S/C21H21NO5.ClH/c1-22-8-7-13(14(22)11-23)19-15(24)9-16(25)20-17(26)10-18(27-21(19)20)12-5-3-2-4-6-12;/h2-6,9-10,13-14,23-25H,7-8,11H2,1H3;1H/t13-,14+;/m1./s1
InChIKeyQUQSBMYCYZBVNI-DFQHDRSWSA-N
XLogP3.07
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one;hydrochloride?
The IUPAC name of 5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one;hydrochloride (CID 66934034) is 5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one;hydrochloride.
What is the SMILES notation for 5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one;hydrochloride?
The canonical SMILES for 5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one;hydrochloride is CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)[C@@H]1CO.Cl.
What is the InChIKey of 5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one;hydrochloride?
The InChIKey is QUQSBMYCYZBVNI-DFQHDRSWSA-N. The full InChI is InChI=1S/C21H21NO5.ClH/c1-22-8-7-13(14(22)11-23)19-15(24)9-16(25)20-17(26)10-18(27-21(19)20)12-5-3-2-4-6-12;/h2-6,9-10,13-14,23-25H,7-8,11H2,1H3;1H/t13-,14+;/m1./s1.
What are the key properties of 5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one;hydrochloride?
5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one;hydrochloride has a molecular weight of 403.86 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-phenylchromen-4-one;hydrochloride is sourced from PubChem (CID 66934034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).