5-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

C16H18O8 — CID 14427391

IUPAC5-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESCc1cccc2oc(=O)cc(OC3OC(CO)C(O)C(O)C3O)c12
InChIInChI=1S/C16H18O8/c1-7-3-2-4-8-12(7)9(5-11(18)22-8)23-16-15(21)14(20)13(19)10(6-17)24-16/h2-5,10,13-17,19-21H,6H2,1H3
InChIKeyDXBGTODWNFZHCD-UHFFFAOYSA-N
MW338.31 g/mol
LogP-0.72
Rot. Bonds3

About 5-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

5-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (PubChem CID 14427391) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is 5-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name5-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
PubChem CID14427391
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name5-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
SMILESCc1cccc2oc(=O)cc(OC3OC(CO)C(O)C(O)C3O)c12
InChIInChI=1S/C16H18O8/c1-7-3-2-4-8-12(7)9(5-11(18)22-8)23-16-15(21)14(20)13(19)10(6-17)24-16/h2-5,10,13-17,19-21H,6H2,1H3
InChIKeyDXBGTODWNFZHCD-UHFFFAOYSA-N
XLogP-0.72
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Poliothrysoside
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Melilotoside
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The IUPAC name of 5-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (CID 14427391) is 5-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.
What is the SMILES notation for 5-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The canonical SMILES for 5-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is Cc1cccc2oc(=O)cc(OC3OC(CO)C(O)C(O)C3O)c12.
What is the InChIKey of 5-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
The InChIKey is DXBGTODWNFZHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O8/c1-7-3-2-4-8-12(7)9(5-11(18)22-8)23-16-15(21)14(20)13(19)10(6-17)24-16/h2-5,10,13-17,19-21H,6H2,1H3.
What are the key properties of 5-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one?
5-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one has a molecular weight of 338.31 g/mol, XLogP of -0.72, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is sourced from PubChem (CID 14427391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).