(3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one

C13H15N3O3 — CID 11780276

IUPAC(3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one
SMILESCC[C@@H](O)[C@@]1(N=[N+]=[N-])COc2ccc(C)cc2C1=O
InChIInChI=1S/C13H15N3O3/c1-3-11(17)13(15-16-14)7-19-10-5-4-8(2)6-9(10)12(13)18/h4-6,11,17H,3,7H2,1-2H3/t11-,13+/m1/s1
InChIKeyLESYDXVTZSTJIJ-YPMHNXCESA-N
MW261.28 g/mol
LogP2.39
Rot. Bonds3

About (3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one

(3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one (PubChem CID 11780276) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one.

Molecular Properties

Compound Name(3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one
PubChem CID11780276
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one
SMILESCC[C@@H](O)[C@@]1(N=[N+]=[N-])COc2ccc(C)cc2C1=O
InChIInChI=1S/C13H15N3O3/c1-3-11(17)13(15-16-14)7-19-10-5-4-8(2)6-9(10)12(13)18/h4-6,11,17H,3,7H2,1-2H3/t11-,13+/m1/s1
InChIKeyLESYDXVTZSTJIJ-YPMHNXCESA-N
XLogP2.39
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one?
The IUPAC name of (3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one (CID 11780276) is (3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one.
What is the SMILES notation for (3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one?
The canonical SMILES for (3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one is CC[C@@H](O)[C@@]1(N=[N+]=[N-])COc2ccc(C)cc2C1=O.
What is the InChIKey of (3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one?
The InChIKey is LESYDXVTZSTJIJ-YPMHNXCESA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-11(17)13(15-16-14)7-19-10-5-4-8(2)6-9(10)12(13)18/h4-6,11,17H,3,7H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of (3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one?
(3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one has a molecular weight of 261.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azido-3-[(1R)-1-hydroxypropyl]-6-methyl-2H-chromen-4-one is sourced from PubChem (CID 11780276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).