[(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate

C25H27NO7 — CID 67465850

IUPAC[(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2cccc3c2CNC3=O)c(OCC2(C(=O)O[C@@H]3CCOC3)CC2)c1OC
InChIInChI=1S/C25H27NO7/c1-29-20-7-6-17(16-4-3-5-18-19(16)12-26-23(18)27)21(22(20)30-2)32-14-25(9-10-25)24(28)33-15-8-11-31-13-15/h3-7,15H,8-14H2,1-2H3,(H,26,27)/t15-/m1/s1
InChIKeyZZIZAPJICMUKJW-OAHLLOKOSA-N
MW453.49 g/mol
LogP3.11
Rot. Bonds8

About [(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate

[(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 67465850) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is [(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
PubChem CID67465850
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name[(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2cccc3c2CNC3=O)c(OCC2(C(=O)O[C@@H]3CCOC3)CC2)c1OC
InChIInChI=1S/C25H27NO7/c1-29-20-7-6-17(16-4-3-5-18-19(16)12-26-23(18)27)21(22(20)30-2)32-14-25(9-10-25)24(28)33-15-8-11-31-13-15/h3-7,15H,8-14H2,1-2H3,(H,26,27)/t15-/m1/s1
InChIKeyZZIZAPJICMUKJW-OAHLLOKOSA-N
XLogP3.11
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The IUPAC name of [(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate (CID 67465850) is [(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for [(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for [(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate is COc1ccc(-c2cccc3c2CNC3=O)c(OCC2(C(=O)O[C@@H]3CCOC3)CC2)c1OC.
What is the InChIKey of [(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The InChIKey is ZZIZAPJICMUKJW-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H27NO7/c1-29-20-7-6-17(16-4-3-5-18-19(16)12-26-23(18)27)21(22(20)30-2)32-14-25(9-10-25)24(28)33-15-8-11-31-13-15/h3-7,15H,8-14H2,1-2H3,(H,26,27)/t15-/m1/s1.
What are the key properties of [(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
[(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 453.49 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oxolan-3-yl] 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 67465850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).