ethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate

C24H26O9 — CID 89424648

IUPACethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(COc2c(-c3ccc4c(c3)COC4=O)ccc(OC(O)O)c2OC)CCC1
InChIInChI=1S/C24H26O9/c1-3-30-22(26)24(9-4-10-24)13-32-19-16(7-8-18(20(19)29-2)33-23(27)28)14-5-6-17-15(11-14)12-31-21(17)25/h5-8,11,23,27-28H,3-4,9-10,12-13H2,1-2H3
InChIKeyRPOSRMQPYILSSR-UHFFFAOYSA-N
MW458.46 g/mol
LogP2.79
Rot. Bonds9

About ethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate

ethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate (PubChem CID 89424648) has the molecular formula C24H26O9 and a molecular weight of 458.46 g/mol. Its IUPAC name is ethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate
PubChem CID89424648
Molecular FormulaC24H26O9
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Nameethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(COc2c(-c3ccc4c(c3)COC4=O)ccc(OC(O)O)c2OC)CCC1
InChIInChI=1S/C24H26O9/c1-3-30-22(26)24(9-4-10-24)13-32-19-16(7-8-18(20(19)29-2)33-23(27)28)14-5-6-17-15(11-14)12-31-21(17)25/h5-8,11,23,27-28H,3-4,9-10,12-13H2,1-2H3
InChIKeyRPOSRMQPYILSSR-UHFFFAOYSA-N
XLogP2.79
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate (CID 89424648) is ethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate is CCOC(=O)C1(COc2c(-c3ccc4c(c3)COC4=O)ccc(OC(O)O)c2OC)CCC1.
What is the InChIKey of ethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The InChIKey is RPOSRMQPYILSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O9/c1-3-30-22(26)24(9-4-10-24)13-32-19-16(7-8-18(20(19)29-2)33-23(27)28)14-5-6-17-15(11-14)12-31-21(17)25/h5-8,11,23,27-28H,3-4,9-10,12-13H2,1-2H3.
What are the key properties of ethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
ethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate has a molecular weight of 458.46 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 89424648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).