[5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate

C21H24O8 — CID 162843044

IUPAC[5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate
SMILESCCc1oc(=O)c(Cc2c(OC(C)=O)c(C)c(CC)oc2=O)c(OC(C)=O)c1C
InChIInChI=1S/C21H24O8/c1-7-16-10(3)18(26-12(5)22)14(20(24)28-16)9-15-19(27-13(6)23)11(4)17(8-2)29-21(15)25/h7-9H2,1-6H3
InChIKeyPKFDWCUVKIMRPD-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.78
Rot. Bonds6

About [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate

[5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate (PubChem CID 162843044) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate.

Molecular Properties

Compound Name[5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate
PubChem CID162843044
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name[5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate
SMILESCCc1oc(=O)c(Cc2c(OC(C)=O)c(C)c(CC)oc2=O)c(OC(C)=O)c1C
InChIInChI=1S/C21H24O8/c1-7-16-10(3)18(26-12(5)22)14(20(24)28-16)9-15-19(27-13(6)23)11(4)17(8-2)29-21(15)25/h7-9H2,1-6H3
InChIKeyPKFDWCUVKIMRPD-UHFFFAOYSA-N
XLogP2.78
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate?
The IUPAC name of [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate (CID 162843044) is [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate.
What is the SMILES notation for [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate?
The canonical SMILES for [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate is CCc1oc(=O)c(Cc2c(OC(C)=O)c(C)c(CC)oc2=O)c(OC(C)=O)c1C.
What is the InChIKey of [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate?
The InChIKey is PKFDWCUVKIMRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8/c1-7-16-10(3)18(26-12(5)22)14(20(24)28-16)9-15-19(27-13(6)23)11(4)17(8-2)29-21(15)25/h7-9H2,1-6H3.
What are the key properties of [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate?
[5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate has a molecular weight of 404.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2-ethyl-3-methyl-6-oxopyran-4-yl] acetate is sourced from PubChem (CID 162843044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).