5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid

C12H18O7 — CID 3818645

IUPAC5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid
SMILESCOC1CC2C(=O)OC(C(=O)O)C2C(OC)C1OC
InChIInChI=1S/C12H18O7/c1-16-6-4-5-7(9(18-3)8(6)17-2)10(11(13)14)19-12(5)15/h5-10H,4H2,1-3H3,(H,13,14)
InChIKeyLEIAHOOEPZPKFU-UHFFFAOYSA-N
MW274.27 g/mol
LogP-0.32
Rot. Bonds4

About 5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid

5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid (PubChem CID 3818645) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid
PubChem CID3818645
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid
SMILESCOC1CC2C(=O)OC(C(=O)O)C2C(OC)C1OC
InChIInChI=1S/C12H18O7/c1-16-6-4-5-7(9(18-3)8(6)17-2)10(11(13)14)19-12(5)15/h5-10H,4H2,1-3H3,(H,13,14)
InChIKeyLEIAHOOEPZPKFU-UHFFFAOYSA-N
XLogP-0.32
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid?
The IUPAC name of 5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid (CID 3818645) is 5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid.
What is the SMILES notation for 5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid?
The canonical SMILES for 5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid is COC1CC2C(=O)OC(C(=O)O)C2C(OC)C1OC.
What is the InChIKey of 5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid?
The InChIKey is LEIAHOOEPZPKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-16-6-4-5-7(9(18-3)8(6)17-2)10(11(13)14)19-12(5)15/h5-10H,4H2,1-3H3,(H,13,14).
What are the key properties of 5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid?
5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid has a molecular weight of 274.27 g/mol, XLogP of -0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid is sourced from PubChem (CID 3818645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).