ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C20H25ClO7S — CID 161368737

IUPACethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1cc(C)c(Cl)cc1OC)OCCO2
InChIInChI=1S/C20H25ClO7S/c1-4-26-19(22)15-11-20(27-7-8-28-20)6-5-18(15)29(23,24)12-14-9-13(2)16(21)10-17(14)25-3/h9-11,18H,4-8,12H2,1-3H3
InChIKeyVQEIBNZCGQYGQP-UHFFFAOYSA-N
MW444.93 g/mol
LogP2.97
Rot. Bonds6

About ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 161368737) has the molecular formula C20H25ClO7S and a molecular weight of 444.93 g/mol. Its IUPAC name is ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID161368737
Molecular FormulaC20H25ClO7S
Molecular Weight444.93 g/mol
Exact Mass444.10
IUPAC Nameethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1cc(C)c(Cl)cc1OC)OCCO2
InChIInChI=1S/C20H25ClO7S/c1-4-26-19(22)15-11-20(27-7-8-28-20)6-5-18(15)29(23,24)12-14-9-13(2)16(21)10-17(14)25-3/h9-11,18H,4-8,12H2,1-3H3
InChIKeyVQEIBNZCGQYGQP-UHFFFAOYSA-N
XLogP2.97
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate with MolForge

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Related Compounds

ethyl 8-[(2-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 159883550
ethyl 8-[(2-bromophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 159403218
ethyl 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 158167399
ethyl 6'-[(2-chloro-4-fluorophenyl)methylsulfonyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,3'-cyclohexene]-1'-carboxylate
CID 159038816
ethyl (2R,3R)-8-[(2-chloro-4-fluorophenyl)methylsulfonyl]-2,3-bis[(1R)-1-hydroxyethyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 160964538
ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate
CID 161172356
ethyl 8-(2,4-dichloroanilino)sulfanyl-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 143426348
ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193157
ethyl 6-[(3-chlorophenyl)methylsulfonyl]cyclohexene-1-carboxylate
CID 44567326
2-(4-chloro-2-methoxy-5-methylanilino)-N-cyclopropyl-N-methylacetamide
CID 61488860
ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[cyclopropyl(methylsulfonyl)amino]acetamide
CID 113148028

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 161368737) is ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1cc(C)c(Cl)cc1OC)OCCO2.
What is the InChIKey of ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is VQEIBNZCGQYGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO7S/c1-4-26-19(22)15-11-20(27-7-8-28-20)6-5-18(15)29(23,24)12-14-9-13(2)16(21)10-17(14)25-3/h9-11,18H,4-8,12H2,1-3H3.
What are the key properties of ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 444.93 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 161368737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).