6,7-dihydroxy-4-[(3-hydroxypiperidin-1-yl)methyl]chromen-2-one

C15H17NO5 — CID 71816429

IUPAC6,7-dihydroxy-4-[(3-hydroxypiperidin-1-yl)methyl]chromen-2-one
SMILESO=c1cc(CN2CCCC(O)C2)c2cc(O)c(O)cc2o1
InChIInChI=1S/C15H17NO5/c17-10-2-1-3-16(8-10)7-9-4-15(20)21-14-6-13(19)12(18)5-11(9)14/h4-6,10,17-19H,1-3,7-8H2
InChIKeyVACDTLIMTYAIQZ-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.16
Rot. Bonds2

About 6,7-dihydroxy-4-[(3-hydroxypiperidin-1-yl)methyl]chromen-2-one

6,7-dihydroxy-4-[(3-hydroxypiperidin-1-yl)methyl]chromen-2-one (PubChem CID 71816429) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 6,7-dihydroxy-4-[(3-hydroxypiperidin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dihydroxy-4-[(3-hydroxypiperidin-1-yl)methyl]chromen-2-one
PubChem CID71816429
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name6,7-dihydroxy-4-[(3-hydroxypiperidin-1-yl)methyl]chromen-2-one
SMILESO=c1cc(CN2CCCC(O)C2)c2cc(O)c(O)cc2o1
InChIInChI=1S/C15H17NO5/c17-10-2-1-3-16(8-10)7-9-4-15(20)21-14-6-13(19)12(18)5-11(9)14/h4-6,10,17-19H,1-3,7-8H2
InChIKeyVACDTLIMTYAIQZ-UHFFFAOYSA-N
XLogP1.16
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-4-[(3-hydroxypiperidin-1-yl)methyl]chromen-2-one?
The IUPAC name of 6,7-dihydroxy-4-[(3-hydroxypiperidin-1-yl)methyl]chromen-2-one (CID 71816429) is 6,7-dihydroxy-4-[(3-hydroxypiperidin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 6,7-dihydroxy-4-[(3-hydroxypiperidin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 6,7-dihydroxy-4-[(3-hydroxypiperidin-1-yl)methyl]chromen-2-one is O=c1cc(CN2CCCC(O)C2)c2cc(O)c(O)cc2o1.
What is the InChIKey of 6,7-dihydroxy-4-[(3-hydroxypiperidin-1-yl)methyl]chromen-2-one?
The InChIKey is VACDTLIMTYAIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c17-10-2-1-3-16(8-10)7-9-4-15(20)21-14-6-13(19)12(18)5-11(9)14/h4-6,10,17-19H,1-3,7-8H2.
What are the key properties of 6,7-dihydroxy-4-[(3-hydroxypiperidin-1-yl)methyl]chromen-2-one?
6,7-dihydroxy-4-[(3-hydroxypiperidin-1-yl)methyl]chromen-2-one has a molecular weight of 291.30 g/mol, XLogP of 1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-4-[(3-hydroxypiperidin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 71816429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).