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

C19H20O8 — CID 162936160

IUPAC[5-[(4-acetyloxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)oc(=O)c1Cc1c(OC(C)=O)c(C)c(C)oc1=O
InChIInChI=1S/C19H20O8/c1-8-10(3)24-18(22)14(16(8)26-12(5)20)7-15-17(27-13(6)21)9(2)11(4)25-19(15)23/h7H2,1-6H3
InChIKeyKRBHOQHRHBDRGH-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.27
Rot. Bonds4

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

[5-[(4-acetyloxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate (PubChem CID 162936160) has the molecular formula C19H20O8 and a molecular weight of 376.36 g/mol. Its IUPAC name is [5-[(4-acetyloxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate.

Molecular Properties

Compound Name[5-[(4-acetyloxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate
PubChem CID162936160
Molecular FormulaC19H20O8
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name[5-[(4-acetyloxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)oc(=O)c1Cc1c(OC(C)=O)c(C)c(C)oc1=O
InChIInChI=1S/C19H20O8/c1-8-10(3)24-18(22)14(16(8)26-12(5)20)7-15-17(27-13(6)21)9(2)11(4)25-19(15)23/h7H2,1-6H3
InChIKeyKRBHOQHRHBDRGH-UHFFFAOYSA-N
XLogP2.27
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-acetyloxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate?
The IUPAC name of [5-[(4-acetyloxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate (CID 162936160) is [5-[(4-acetyloxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate.
What is the SMILES notation for [5-[(4-acetyloxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate?
The canonical SMILES for [5-[(4-acetyloxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate is CC(=O)Oc1c(C)c(C)oc(=O)c1Cc1c(OC(C)=O)c(C)c(C)oc1=O.
What is the InChIKey of [5-[(4-acetyloxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate?
The InChIKey is KRBHOQHRHBDRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O8/c1-8-10(3)24-18(22)14(16(8)26-12(5)20)7-15-17(27-13(6)21)9(2)11(4)25-19(15)23/h7H2,1-6H3.
What are the key properties of [5-[(4-acetyloxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate?
[5-[(4-acetyloxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate has a molecular weight of 376.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-acetyloxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-2,3-dimethyl-6-oxopyran-4-yl] acetate is sourced from PubChem (CID 162936160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).