4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one

C15H16O6S — CID 15714372

IUPAC4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
SMILESCc1cc(=O)oc2cccc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c12
InChIInChI=1S/C15H16O6S/c1-7-5-11(17)20-9-3-2-4-10(12(7)9)21-15-14(19)13(18)8(16)6-22-15/h2-5,8,13-16,18-19H,6H2,1H3/t8-,13+,14-,15-/m1/s1
InChIKeyCEFUTTKQAUPHTA-FPILIMHBSA-N
MW324.35 g/mol
LogP0.64
Rot. Bonds2

About 4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one

4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one (PubChem CID 15714372) has the molecular formula C15H16O6S and a molecular weight of 324.35 g/mol. Its IUPAC name is 4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
PubChem CID15714372
Molecular FormulaC15H16O6S
Molecular Weight324.35 g/mol
Exact Mass324.07
IUPAC Name4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
SMILESCc1cc(=O)oc2cccc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c12
InChIInChI=1S/C15H16O6S/c1-7-5-11(17)20-9-3-2-4-10(12(7)9)21-15-14(19)13(18)8(16)6-22-15/h2-5,8,13-16,18-19H,6H2,1H3/t8-,13+,14-,15-/m1/s1
InChIKeyCEFUTTKQAUPHTA-FPILIMHBSA-N
XLogP0.64
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one?
The IUPAC name of 4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one (CID 15714372) is 4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one.
What is the SMILES notation for 4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one?
The canonical SMILES for 4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one is Cc1cc(=O)oc2cccc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c12.
What is the InChIKey of 4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one?
The InChIKey is CEFUTTKQAUPHTA-FPILIMHBSA-N. The full InChI is InChI=1S/C15H16O6S/c1-7-5-11(17)20-9-3-2-4-10(12(7)9)21-15-14(19)13(18)8(16)6-22-15/h2-5,8,13-16,18-19H,6H2,1H3/t8-,13+,14-,15-/m1/s1.
What are the key properties of 4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one?
4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one has a molecular weight of 324.35 g/mol, XLogP of 0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one is sourced from PubChem (CID 15714372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).