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

C20H22O8 — CID 163022073

IUPAC[5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate
SMILESCCc1oc(=O)c(Cc2c(OC(C)=O)c(C)c(C)oc2=O)c(OC(C)=O)c1C
InChIInChI=1S/C20H22O8/c1-7-16-10(3)18(27-13(6)22)15(20(24)28-16)8-14-17(26-12(5)21)9(2)11(4)25-19(14)23/h7-8H2,1-6H3
InChIKeyMOQDKFWAXSTUFU-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.52
Rot. Bonds5

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

[5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate (PubChem CID 163022073) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate.

Molecular Properties

Compound Name[5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate
PubChem CID163022073
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name[5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate
SMILESCCc1oc(=O)c(Cc2c(OC(C)=O)c(C)c(C)oc2=O)c(OC(C)=O)c1C
InChIInChI=1S/C20H22O8/c1-7-16-10(3)18(27-13(6)22)15(20(24)28-16)8-14-17(26-12(5)21)9(2)11(4)25-19(14)23/h7-8H2,1-6H3
InChIKeyMOQDKFWAXSTUFU-UHFFFAOYSA-N
XLogP2.52
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.52
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]-2,3-dimethyl-6-oxopyran-4-yl] acetate?
The IUPAC name of [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate (CID 163022073) is [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate.
What is the SMILES notation for [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate?
The canonical SMILES for [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate is CCc1oc(=O)c(Cc2c(OC(C)=O)c(C)c(C)oc2=O)c(OC(C)=O)c1C.
What is the InChIKey of [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate?
The InChIKey is MOQDKFWAXSTUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8/c1-7-16-10(3)18(27-13(6)22)15(20(24)28-16)8-14-17(26-12(5)21)9(2)11(4)25-19(14)23/h7-8H2,1-6H3.
What are the key properties of [5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate?
[5-[(4-acetyloxy-6-ethyl-5-methyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate has a molecular weight of 390.39 g/mol, XLogP of 2.52, 5 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]-2,3-dimethyl-6-oxopyran-4-yl] acetate is sourced from PubChem (CID 163022073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).