[7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate

C14H22O5 — CID 123797903

IUPAC[7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate
SMILESCOCC1C(C)C(OC(C)=O)CC2C(=O)OC(C)C21
InChIInChI=1S/C14H22O5/c1-7-11(6-17-4)13-8(2)18-14(16)10(13)5-12(7)19-9(3)15/h7-8,10-13H,5-6H2,1-4H3
InChIKeyVCEGRHUPOJHEOM-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.40
Rot. Bonds3

About [7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate

[7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate (PubChem CID 123797903) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is [7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate
PubChem CID123797903
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name[7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate
SMILESCOCC1C(C)C(OC(C)=O)CC2C(=O)OC(C)C21
InChIInChI=1S/C14H22O5/c1-7-11(6-17-4)13-8(2)18-14(16)10(13)5-12(7)19-9(3)15/h7-8,10-13H,5-6H2,1-4H3
InChIKeyVCEGRHUPOJHEOM-UHFFFAOYSA-N
XLogP1.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate?
The IUPAC name of [7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate (CID 123797903) is [7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate.
What is the SMILES notation for [7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate?
The canonical SMILES for [7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate is COCC1C(C)C(OC(C)=O)CC2C(=O)OC(C)C21.
What is the InChIKey of [7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate?
The InChIKey is VCEGRHUPOJHEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-7-11(6-17-4)13-8(2)18-14(16)10(13)5-12(7)19-9(3)15/h7-8,10-13H,5-6H2,1-4H3.
What are the key properties of [7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate?
[7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate has a molecular weight of 270.32 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(methoxymethyl)-1,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl] acetate is sourced from PubChem (CID 123797903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).