ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate

C24H26O12 — CID 89424626

IUPACethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(COc2c(-c3cccc4c3CCC4=O)ccc(OC(O)(O)O)c2OC(O)(O)O)CC1
InChIInChI=1S/C24H26O12/c1-2-33-21(26)22(10-11-22)12-34-19-16(13-4-3-5-15-14(13)6-8-17(15)25)7-9-18(35-23(27,28)29)20(19)36-24(30,31)32/h3-5,7,9,27-32H,2,6,8,10-12H2,1H3
InChIKeyZZZAKPHEQISIFS-UHFFFAOYSA-N
MW506.46 g/mol
LogP0.14
Rot. Bonds10

About ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate

ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 89424626) has the molecular formula C24H26O12 and a molecular weight of 506.46 g/mol. Its IUPAC name is ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate
PubChem CID89424626
Molecular FormulaC24H26O12
Molecular Weight506.46 g/mol
Exact Mass506.14
IUPAC Nameethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(COc2c(-c3cccc4c3CCC4=O)ccc(OC(O)(O)O)c2OC(O)(O)O)CC1
InChIInChI=1S/C24H26O12/c1-2-33-21(26)22(10-11-22)12-34-19-16(13-4-3-5-15-14(13)6-8-17(15)25)7-9-18(35-23(27,28)29)20(19)36-24(30,31)32/h3-5,7,9,27-32H,2,6,8,10-12H2,1H3
InChIKeyZZZAKPHEQISIFS-UHFFFAOYSA-N
XLogP0.14
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 50.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate (CID 89424626) is ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate is CCOC(=O)C1(COc2c(-c3cccc4c3CCC4=O)ccc(OC(O)(O)O)c2OC(O)(O)O)CC1.
What is the InChIKey of ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate?
The InChIKey is ZZZAKPHEQISIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O12/c1-2-33-21(26)22(10-11-22)12-34-19-16(13-4-3-5-15-14(13)6-8-17(15)25)7-9-18(35-23(27,28)29)20(19)36-24(30,31)32/h3-5,7,9,27-32H,2,6,8,10-12H2,1H3.
What are the key properties of ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate?
ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 506.46 g/mol, XLogP of 0.14, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-(1-oxo-2,3-dihydroinden-4-yl)-2,3-bis(trihydroxymethoxy)phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 89424626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).