ethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate

C23H31ClO4 — CID 58481386

IUPACethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(CC(=O)Cc2c(C)cc(Cl)cc2C)CCC2(CCCO2)CC1
InChIInChI=1S/C23H31ClO4/c1-4-27-21(26)22(7-9-23(10-8-22)6-5-11-28-23)15-19(25)14-20-16(2)12-18(24)13-17(20)3/h12-13H,4-11,14-15H2,1-3H3
InChIKeyIZIMVUYNGWRPLK-UHFFFAOYSA-N
MW406.95 g/mol
LogP5.13
Rot. Bonds6

About ethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate

ethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate (PubChem CID 58481386) has the molecular formula C23H31ClO4 and a molecular weight of 406.95 g/mol. Its IUPAC name is ethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate
PubChem CID58481386
Molecular FormulaC23H31ClO4
Molecular Weight406.95 g/mol
Exact Mass406.19
IUPAC Nameethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(CC(=O)Cc2c(C)cc(Cl)cc2C)CCC2(CCCO2)CC1
InChIInChI=1S/C23H31ClO4/c1-4-27-21(26)22(7-9-23(10-8-22)6-5-11-28-23)15-19(25)14-20-16(2)12-18(24)13-17(20)3/h12-13H,4-11,14-15H2,1-3H3
InChIKeyIZIMVUYNGWRPLK-UHFFFAOYSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.95
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate (CID 58481386) is ethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1(CC(=O)Cc2c(C)cc(Cl)cc2C)CCC2(CCCO2)CC1.
What is the InChIKey of ethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate?
The InChIKey is IZIMVUYNGWRPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClO4/c1-4-27-21(26)22(7-9-23(10-8-22)6-5-11-28-23)15-19(25)14-20-16(2)12-18(24)13-17(20)3/h12-13H,4-11,14-15H2,1-3H3.
What are the key properties of ethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate?
ethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate has a molecular weight of 406.95 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[3-(4-chloro-2,6-dimethylphenyl)-2-oxopropyl]-1-oxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58481386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).