propan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate

C26H30O9 — CID 89424619

IUPACpropan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OCC2(C(=O)OC(C)C)CCC2)c1OC(O)(O)O
InChIInChI=1S/C26H30O9/c1-15(2)34-24(28)25(12-5-13-25)14-33-22-19(9-11-21(32-3)23(22)35-26(29,30)31)16-6-4-7-18-17(16)8-10-20(18)27/h4,6-7,9,11,15,29-31H,5,8,10,12-14H2,1-3H3
InChIKeyJZLRNRGPIUGUTJ-UHFFFAOYSA-N
MW486.52 g/mol
LogP2.96
Rot. Bonds9

About propan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate

propan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate (PubChem CID 89424619) has the molecular formula C26H30O9 and a molecular weight of 486.52 g/mol. Its IUPAC name is propan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate
PubChem CID89424619
Molecular FormulaC26H30O9
Molecular Weight486.52 g/mol
Exact Mass486.19
IUPAC Namepropan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate
SMILESCOc1ccc(-c2cccc3c2CCC3=O)c(OCC2(C(=O)OC(C)C)CCC2)c1OC(O)(O)O
InChIInChI=1S/C26H30O9/c1-15(2)34-24(28)25(12-5-13-25)14-33-22-19(9-11-21(32-3)23(22)35-26(29,30)31)16-6-4-7-18-17(16)8-10-20(18)27/h4,6-7,9,11,15,29-31H,5,8,10,12-14H2,1-3H3
InChIKeyJZLRNRGPIUGUTJ-UHFFFAOYSA-N
XLogP2.96
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 1-[[3-(dihydroxymethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 89424547
propan-2-yl 3-[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]-2,2-dimethylpropanoate
CID 89424606
methyl 1-[[2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-3-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate
CID 89424561
ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate
CID 89424626
2-cyanopropan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 67467370
propan-2-yl 1-[[3-methoxy-6-(1-oxo-3H-2-benzofuran-5-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate
CID 89424673
propan-2-yl 1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 67467097
ethyl 1-[[3-(dideuteriomethoxy)-2-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
CID 87410695
propan-2-yl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate
CID 71279394
(2S)-3-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]-2-methylpropanoic acid
CID 71278477
2-cyclobutyl-1-[[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 118952904
2-methylpropyl 1-[[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]methyl]cyclobutane-1-carboxylate
CID 67467326

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate?
The IUPAC name of propan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate (CID 89424619) is propan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate is COc1ccc(-c2cccc3c2CCC3=O)c(OCC2(C(=O)OC(C)C)CCC2)c1OC(O)(O)O.
What is the InChIKey of propan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate?
The InChIKey is JZLRNRGPIUGUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O9/c1-15(2)34-24(28)25(12-5-13-25)14-33-22-19(9-11-21(32-3)23(22)35-26(29,30)31)16-6-4-7-18-17(16)8-10-20(18)27/h4,6-7,9,11,15,29-31H,5,8,10,12-14H2,1-3H3.
What are the key properties of propan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate?
propan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate has a molecular weight of 486.52 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[[3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)-2-(trihydroxymethoxy)phenoxy]methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 89424619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).