propan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate

C24H26O10 — CID 89424673

IUPACpropan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCC2(C(=O)OC(C)C)CC2)c1OC(O)(O)O
InChIInChI=1S/C24H26O10/c1-13(2)33-22(26)23(8-9-23)12-32-19-16(6-7-18(30-3)20(19)34-24(27,28)29)14-4-5-17-15(10-14)11-31-21(17)25/h4-7,10,13,27-29H,8-9,11-12H2,1-3H3
InChIKeyDTHCEMNMYKBRJX-UHFFFAOYSA-N
MW474.46 g/mol
LogP2.11
Rot. Bonds9

About propan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate

propan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 89424673) has the molecular formula C24H26O10 and a molecular weight of 474.46 g/mol. Its IUPAC name is propan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate
PubChem CID89424673
Molecular FormulaC24H26O10
Molecular Weight474.46 g/mol
Exact Mass474.15
IUPAC Namepropan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCC2(C(=O)OC(C)C)CC2)c1OC(O)(O)O
InChIInChI=1S/C24H26O10/c1-13(2)33-22(26)23(8-9-23)12-32-19-16(6-7-18(30-3)20(19)34-24(27,28)29)14-4-5-17-15(10-14)11-31-21(17)25/h4-7,10,13,27-29H,8-9,11-12H2,1-3H3
InChIKeyDTHCEMNMYKBRJX-UHFFFAOYSA-N
XLogP2.11
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate?
The IUPAC name of propan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate (CID 89424673) is propan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate is COc1ccc(-c2ccc3c(c2)COC3=O)c(OCC2(C(=O)OC(C)C)CC2)c1OC(O)(O)O.
What is the InChIKey of propan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate?
The InChIKey is DTHCEMNMYKBRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O10/c1-13(2)33-22(26)23(8-9-23)12-32-19-16(6-7-18(30-3)20(19)34-24(27,28)29)14-4-5-17-15(10-14)11-31-21(17)25/h4-7,10,13,27-29H,8-9,11-12H2,1-3H3.
What are the key properties of propan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate?
propan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 474.46 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 89424673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).