(4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one

C14H11NO4 — CID 74538952

IUPAC(4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one
SMILESO=C1C[C@@H](c2cccnc2)c2c(O)cc(O)cc2O1
InChIInChI=1S/C14H11NO4/c16-9-4-11(17)14-10(8-2-1-3-15-7-8)6-13(18)19-12(14)5-9/h1-5,7,10,16-17H,6H2/t10-/m0/s1
InChIKeyLTLBPDZZIYEDQP-JTQLQIEISA-N
MW257.25 g/mol
LogP1.93
Rot. Bonds1

About (4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one

(4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one (PubChem CID 74538952) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is (4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one
PubChem CID74538952
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name(4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one
SMILESO=C1C[C@@H](c2cccnc2)c2c(O)cc(O)cc2O1
InChIInChI=1S/C14H11NO4/c16-9-4-11(17)14-10(8-2-1-3-15-7-8)6-13(18)19-12(14)5-9/h1-5,7,10,16-17H,6H2/t10-/m0/s1
InChIKeyLTLBPDZZIYEDQP-JTQLQIEISA-N
XLogP1.93
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one?
The IUPAC name of (4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one (CID 74538952) is (4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one.
What is the SMILES notation for (4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one?
The canonical SMILES for (4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one is O=C1C[C@@H](c2cccnc2)c2c(O)cc(O)cc2O1.
What is the InChIKey of (4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one?
The InChIKey is LTLBPDZZIYEDQP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H11NO4/c16-9-4-11(17)14-10(8-2-1-3-15-7-8)6-13(18)19-12(14)5-9/h1-5,7,10,16-17H,6H2/t10-/m0/s1.
What are the key properties of (4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one?
(4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one has a molecular weight of 257.25 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,7-dihydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 74538952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).