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

C20H25IO8S — CID 162124605

IUPACethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1ccccc1I)O[C@H](CO)[C@@H](CO)O2
InChIInChI=1S/C20H25IO8S/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
InChIKeyZHVYRBIGVTVPQN-OWZOALSMSA-N
MW552.38 g/mol
LogP1.32
Rot. Bonds7

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

ethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 162124605) has the molecular formula C20H25IO8S and a molecular weight of 552.38 g/mol. Its IUPAC name is ethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID162124605
Molecular FormulaC20H25IO8S
Molecular Weight552.38 g/mol
Exact Mass552.03
IUPAC Nameethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1ccccc1I)O[C@H](CO)[C@@H](CO)O2
InChIInChI=1S/C20H25IO8S/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
InChIKeyZHVYRBIGVTVPQN-OWZOALSMSA-N
XLogP1.32
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.38
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-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,8R)-8-[(2-chlorophenyl)methylsulfonyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134473003
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 8-[(2,4-difluorophenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 16661983
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
(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
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-[(4-chloro-2-methoxy-5-methylphenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 161368737
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
8-[(2-chloro-6-methylphenyl)sulfamoyl]-2,3-bis(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 71080281

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 162124605) is ethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CCC1S(=O)(=O)Cc1ccccc1I)O[C@H](CO)[C@@H](CO)O2.
What is the InChIKey of ethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is ZHVYRBIGVTVPQN-OWZOALSMSA-N. The full InChI is InChI=1S/C20H25IO8S/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)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 552.38 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2,3-bis(hydroxymethyl)-8-[(2-iodophenyl)methylsulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 162124605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).