3,4-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-2-one

C15H17NO5 — CID 141397653

IUPAC3,4-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-2-one
SMILESCN1CC[C@H](c2cccc3c(O)c(O)c(=O)oc23)[C@H](O)C1
InChIInChI=1S/C15H17NO5/c1-16-6-5-8(11(17)7-16)9-3-2-4-10-12(18)13(19)15(20)21-14(9)10/h2-4,8,11,17-19H,5-7H2,1H3/t8-,11-/m1/s1
InChIKeyHRIZDSIIPWNVNQ-LDYMZIIASA-N
MW291.30 g/mol
LogP0.98
Rot. Bonds1

About 3,4-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-2-one

3,4-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-2-one (PubChem CID 141397653) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 3,4-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-2-one
PubChem CID141397653
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name3,4-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-2-one
SMILESCN1CC[C@H](c2cccc3c(O)c(O)c(=O)oc23)[C@H](O)C1
InChIInChI=1S/C15H17NO5/c1-16-6-5-8(11(17)7-16)9-3-2-4-10-12(18)13(19)15(20)21-14(9)10/h2-4,8,11,17-19H,5-7H2,1H3/t8-,11-/m1/s1
InChIKeyHRIZDSIIPWNVNQ-LDYMZIIASA-N
XLogP0.98
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-2-one?
The IUPAC name of 3,4-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-2-one (CID 141397653) is 3,4-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-2-one.
What is the SMILES notation for 3,4-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-2-one?
The canonical SMILES for 3,4-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-2-one is CN1CC[C@H](c2cccc3c(O)c(O)c(=O)oc23)[C@H](O)C1.
What is the InChIKey of 3,4-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-2-one?
The InChIKey is HRIZDSIIPWNVNQ-LDYMZIIASA-N. The full InChI is InChI=1S/C15H17NO5/c1-16-6-5-8(11(17)7-16)9-3-2-4-10-12(18)13(19)15(20)21-14(9)10/h2-4,8,11,17-19H,5-7H2,1H3/t8-,11-/m1/s1.
What are the key properties of 3,4-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-2-one?
3,4-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-2-one has a molecular weight of 291.30 g/mol, XLogP of 0.98, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-2-one is sourced from PubChem (CID 141397653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).