ethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate

C20H25ClO6 — CID 11560324

IUPACethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate
SMILESC=C(c1ccc(Cl)cc1)C1COC2(CCC(O)(CC(=O)OCC)CC2)OO1
InChIInChI=1S/C20H25ClO6/c1-3-24-18(22)12-19(23)8-10-20(11-9-19)25-13-17(26-27-20)14(2)15-4-6-16(21)7-5-15/h4-7,17,23H,2-3,8-13H2,1H3
InChIKeyAGSWMTIFUQMMIH-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.65
Rot. Bonds5

About ethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate

ethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate (PubChem CID 11560324) has the molecular formula C20H25ClO6 and a molecular weight of 396.87 g/mol. Its IUPAC name is ethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate
PubChem CID11560324
Molecular FormulaC20H25ClO6
Molecular Weight396.87 g/mol
Exact Mass396.13
IUPAC Nameethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate
SMILESC=C(c1ccc(Cl)cc1)C1COC2(CCC(O)(CC(=O)OCC)CC2)OO1
InChIInChI=1S/C20H25ClO6/c1-3-24-18(22)12-19(23)8-10-20(11-9-19)25-13-17(26-27-20)14(2)15-4-6-16(21)7-5-15/h4-7,17,23H,2-3,8-13H2,1H3
InChIKeyAGSWMTIFUQMMIH-UHFFFAOYSA-N
XLogP3.65
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate?
The IUPAC name of ethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate (CID 11560324) is ethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate?
The canonical SMILES for ethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate is C=C(c1ccc(Cl)cc1)C1COC2(CCC(O)(CC(=O)OCC)CC2)OO1.
What is the InChIKey of ethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate?
The InChIKey is AGSWMTIFUQMMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO6/c1-3-24-18(22)12-19(23)8-10-20(11-9-19)25-13-17(26-27-20)14(2)15-4-6-16(21)7-5-15/h4-7,17,23H,2-3,8-13H2,1H3.
What are the key properties of ethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate?
ethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate has a molecular weight of 396.87 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-(4-chlorophenyl)ethenyl]-9-hydroxy-1,2,5-trioxaspiro[5.5]undecan-9-yl]acetate is sourced from PubChem (CID 11560324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).