propan-2-yl 1-[[2,3-bis(dihydroxymethoxy)-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate

C25H28O11 — CID 89424686

IUPACpropan-2-yl 1-[[2,3-bis(dihydroxymethoxy)-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate
SMILESCC(C)OC(=O)C1(COc2c(-c3ccc4c(c3)COC4=O)ccc(OC(O)O)c2OC(O)O)CCC1
InChIInChI=1S/C25H28O11/c1-13(2)34-22(27)25(8-3-9-25)12-33-19-16(14-4-5-17-15(10-14)11-32-21(17)26)6-7-18(35-23(28)29)20(19)36-24(30)31/h4-7,10,13,23-24,28-31H,3,8-9,11-12H2,1-2H3
InChIKeyWJDCBELZEXNCEX-UHFFFAOYSA-N
MW504.49 g/mol
LogP1.82
Rot. Bonds10

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

propan-2-yl 1-[[2,3-bis(dihydroxymethoxy)-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate (PubChem CID 89424686) has the molecular formula C25H28O11 and a molecular weight of 504.49 g/mol. Its IUPAC name is propan-2-yl 1-[[2,3-bis(dihydroxymethoxy)-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[[2,3-bis(dihydroxymethoxy)-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate
PubChem CID89424686
Molecular FormulaC25H28O11
Molecular Weight504.49 g/mol
Exact Mass504.16
IUPAC Namepropan-2-yl 1-[[2,3-bis(dihydroxymethoxy)-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate
SMILESCC(C)OC(=O)C1(COc2c(-c3ccc4c(c3)COC4=O)ccc(OC(O)O)c2OC(O)O)CCC1
InChIInChI=1S/C25H28O11/c1-13(2)34-22(27)25(8-3-9-25)12-33-19-16(14-4-5-17-15(10-14)11-32-21(17)26)6-7-18(35-23(28)29)20(19)36-24(30)31/h4-7,10,13,23-24,28-31H,3,8-9,11-12H2,1-2H3
InChIKeyWJDCBELZEXNCEX-UHFFFAOYSA-N
XLogP1.82
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[[2,3-bis(dihydroxymethoxy)-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The IUPAC name of propan-2-yl 1-[[2,3-bis(dihydroxymethoxy)-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate (CID 89424686) is propan-2-yl 1-[[2,3-bis(dihydroxymethoxy)-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-[[2,3-bis(dihydroxymethoxy)-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-[[2,3-bis(dihydroxymethoxy)-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate is CC(C)OC(=O)C1(COc2c(-c3ccc4c(c3)COC4=O)ccc(OC(O)O)c2OC(O)O)CCC1.
What is the InChIKey of propan-2-yl 1-[[2,3-bis(dihydroxymethoxy)-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
The InChIKey is WJDCBELZEXNCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O11/c1-13(2)34-22(27)25(8-3-9-25)12-33-19-16(14-4-5-17-15(10-14)11-32-21(17)26)6-7-18(35-23(28)29)20(19)36-24(30)31/h4-7,10,13,23-24,28-31H,3,8-9,11-12H2,1-2H3.
What are the key properties of propan-2-yl 1-[[2,3-bis(dihydroxymethoxy)-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate?
propan-2-yl 1-[[2,3-bis(dihydroxymethoxy)-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate has a molecular weight of 504.49 g/mol, XLogP of 1.82, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[[2,3-bis(dihydroxymethoxy)-6-(1-oxo-3H-2-benzofuran-5-yl)phenoxy]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 89424686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).