[(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate

C26H30O7 — CID 67466963

IUPAC[(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)(C)C(=O)O[C@@H]2CCOC2)c1OC
InChIInChI=1S/C26H30O7/c1-26(2,25(28)33-18-11-12-31-14-18)15-32-23-20(8-10-22(29-3)24(23)30-4)17-5-7-19-16(13-17)6-9-21(19)27/h5,7-8,10,13,18H,6,9,11-12,14-15H2,1-4H3/t18-/m1/s1
InChIKeyNZHADVZCHSTGFD-GOSISDBHSA-N
MW454.52 g/mol
LogP4.24
Rot. Bonds8

About [(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate

[(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate (PubChem CID 67466963) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is [(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
PubChem CID67466963
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name[(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)(C)C(=O)O[C@@H]2CCOC2)c1OC
InChIInChI=1S/C26H30O7/c1-26(2,25(28)33-18-11-12-31-14-18)15-32-23-20(8-10-22(29-3)24(23)30-4)17-5-7-19-16(13-17)6-9-21(19)27/h5,7-8,10,13,18H,6,9,11-12,14-15H2,1-4H3/t18-/m1/s1
InChIKeyNZHADVZCHSTGFD-GOSISDBHSA-N
XLogP4.24
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of [(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate (CID 67466963) is [(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for [(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for [(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate is COc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)(C)C(=O)O[C@@H]2CCOC2)c1OC.
What is the InChIKey of [(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate?
The InChIKey is NZHADVZCHSTGFD-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30O7/c1-26(2,25(28)33-18-11-12-31-14-18)15-32-23-20(8-10-22(29-3)24(23)30-4)17-5-7-19-16(13-17)6-9-21(19)27/h5,7-8,10,13,18H,6,9,11-12,14-15H2,1-4H3/t18-/m1/s1.
What are the key properties of [(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate?
[(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate has a molecular weight of 454.52 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oxolan-3-yl] 3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 67466963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).