3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5,6-dimethylpyran-2-one

C16H18O6 — CID 155556471

IUPAC3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5,6-dimethylpyran-2-one
SMILESCCc1oc(=O)c(Cc2c(O)c(C)c(C)oc2=O)c(O)c1C
InChIInChI=1S/C16H18O6/c1-5-12-8(3)14(18)11(16(20)22-12)6-10-13(17)7(2)9(4)21-15(10)19/h17-18H,5-6H2,1-4H3
InChIKeyJUTROBICIJOVBP-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.08
Rot. Bonds3

About 3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5,6-dimethylpyran-2-one

3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5,6-dimethylpyran-2-one (PubChem CID 155556471) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5,6-dimethylpyran-2-one.

Molecular Properties

Compound Name3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5,6-dimethylpyran-2-one
PubChem CID155556471
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5,6-dimethylpyran-2-one
SMILESCCc1oc(=O)c(Cc2c(O)c(C)c(C)oc2=O)c(O)c1C
InChIInChI=1S/C16H18O6/c1-5-12-8(3)14(18)11(16(20)22-12)6-10-13(17)7(2)9(4)21-15(10)19/h17-18H,5-6H2,1-4H3
InChIKeyJUTROBICIJOVBP-UHFFFAOYSA-N
XLogP2.08
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The IUPAC name of 3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5,6-dimethylpyran-2-one (CID 155556471) is 3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5,6-dimethylpyran-2-one.
What is the SMILES notation for 3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The canonical SMILES for 3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5,6-dimethylpyran-2-one is CCc1oc(=O)c(Cc2c(O)c(C)c(C)oc2=O)c(O)c1C.
What is the InChIKey of 3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
The InChIKey is JUTROBICIJOVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-5-12-8(3)14(18)11(16(20)22-12)6-10-13(17)7(2)9(4)21-15(10)19/h17-18H,5-6H2,1-4H3.
What are the key properties of 3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5,6-dimethylpyran-2-one?
3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5,6-dimethylpyran-2-one has a molecular weight of 306.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5,6-dimethylpyran-2-one is sourced from PubChem (CID 155556471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).