8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-hydroxy-1-methylquinolin-2-one

C15H19NO5 — CID 54695547

IUPAC8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)cc(O)c2cccc(OC[C@H](O)C(C)(C)O)c21
InChIInChI=1S/C15H19NO5/c1-15(2,20)12(18)8-21-11-6-4-5-9-10(17)7-13(19)16(3)14(9)11/h4-7,12,17-18,20H,8H2,1-3H3/t12-/m0/s1
InChIKeySIUJYZAVXLAJJO-LBPRGKRZSA-N
MW293.32 g/mol
LogP0.75
Rot. Bonds4

About 8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-hydroxy-1-methylquinolin-2-one

8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-hydroxy-1-methylquinolin-2-one (PubChem CID 54695547) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-hydroxy-1-methylquinolin-2-one.

Molecular Properties

Compound Name8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-hydroxy-1-methylquinolin-2-one
PubChem CID54695547
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-hydroxy-1-methylquinolin-2-one
SMILESCn1c(=O)cc(O)c2cccc(OC[C@H](O)C(C)(C)O)c21
InChIInChI=1S/C15H19NO5/c1-15(2,20)12(18)8-21-11-6-4-5-9-10(17)7-13(19)16(3)14(9)11/h4-7,12,17-18,20H,8H2,1-3H3/t12-/m0/s1
InChIKeySIUJYZAVXLAJJO-LBPRGKRZSA-N
XLogP0.75
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-hydroxy-1-methylquinolin-2-one?
The IUPAC name of 8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-hydroxy-1-methylquinolin-2-one (CID 54695547) is 8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-hydroxy-1-methylquinolin-2-one.
What is the SMILES notation for 8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-hydroxy-1-methylquinolin-2-one?
The canonical SMILES for 8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-hydroxy-1-methylquinolin-2-one is Cn1c(=O)cc(O)c2cccc(OC[C@H](O)C(C)(C)O)c21.
What is the InChIKey of 8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-hydroxy-1-methylquinolin-2-one?
The InChIKey is SIUJYZAVXLAJJO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(2,20)12(18)8-21-11-6-4-5-9-10(17)7-13(19)16(3)14(9)11/h4-7,12,17-18,20H,8H2,1-3H3/t12-/m0/s1.
What are the key properties of 8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-hydroxy-1-methylquinolin-2-one?
8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-hydroxy-1-methylquinolin-2-one has a molecular weight of 293.32 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2,3-dihydroxy-3-methylbutoxy]-4-hydroxy-1-methylquinolin-2-one is sourced from PubChem (CID 54695547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).