ethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C20H25ClO8S — CID 134473003

IUPACethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CC[C@H]1S(=O)(=O)Cc1ccccc1Cl)O[C@H](CO)[C@@H](CO)O2
InChIInChI=1S/C20H25ClO8S/c1-2-27-19(24)14-9-20(28-16(10-22)17(11-23)29-20)8-7-18(14)30(25,26)12-13-5-3-4-6-15(13)21/h3-6,9,16-18,22-23H,2,7-8,10-12H2,1H3/t16-,17-,18-/m1/s1
InChIKeyTYPPQBRFMUSMPP-KZNAEPCWSA-N
MW460.93 g/mol
LogP1.37
Rot. Bonds7

About ethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

ethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 134473003) has the molecular formula C20H25ClO8S and a molecular weight of 460.93 g/mol. Its IUPAC name is ethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID134473003
Molecular FormulaC20H25ClO8S
Molecular Weight460.93 g/mol
Exact Mass460.10
IUPAC Nameethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CC[C@H]1S(=O)(=O)Cc1ccccc1Cl)O[C@H](CO)[C@@H](CO)O2
InChIInChI=1S/C20H25ClO8S/c1-2-27-19(24)14-9-20(28-16(10-22)17(11-23)29-20)8-7-18(14)30(25,26)12-13-5-3-4-6-15(13)21/h3-6,9,16-18,22-23H,2,7-8,10-12H2,1H3/t16-,17-,18-/m1/s1
InChIKeyTYPPQBRFMUSMPP-KZNAEPCWSA-N
XLogP1.37
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 162124605
ethyl 8-[(2-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 159883550
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 8-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 158167399
(2S,3S)-2,3-bis(hydroxymethyl)-8-[(3-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 134346015
ethyl 8-[(2,4,5-trifluorophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 161498307
8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 71080281
(2R,3R,8R)-8-[(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)sulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 122669032
2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 122669013
ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate
CID 161172356
ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193961

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 134473003) is ethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CC[C@H]1S(=O)(=O)Cc1ccccc1Cl)O[C@H](CO)[C@@H](CO)O2.
What is the InChIKey of ethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is TYPPQBRFMUSMPP-KZNAEPCWSA-N. The full InChI is InChI=1S/C20H25ClO8S/c1-2-27-19(24)14-9-20(28-16(10-22)17(11-23)29-20)8-7-18(14)30(25,26)12-13-5-3-4-6-15(13)21/h3-6,9,16-18,22-23H,2,7-8,10-12H2,1H3/t16-,17-,18-/m1/s1.
What are the key properties of ethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 460.93 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 134473003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).