ethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate

C17H21NO4S — CID 134945417

IUPACethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
SMILESCCOC(=O)[C@H]1SC[C@H](O)[C@]12C(=O)N(C)c1c(C)cc(C)cc12
InChIInChI=1S/C17H21NO4S/c1-5-22-15(20)14-17(12(19)8-23-14)11-7-9(2)6-10(3)13(11)18(4)16(17)21/h6-7,12,14,19H,5,8H2,1-4H3/t12-,14+,17-/m0/s1
InChIKeyUVOCUMPLDVWJOF-QEORTHHSSA-N
MW335.43 g/mol
LogP1.56
Rot. Bonds2

About ethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate

ethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate (PubChem CID 134945417) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is ethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate.

Molecular Properties

Compound Nameethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
PubChem CID134945417
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Nameethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
SMILESCCOC(=O)[C@H]1SC[C@H](O)[C@]12C(=O)N(C)c1c(C)cc(C)cc12
InChIInChI=1S/C17H21NO4S/c1-5-22-15(20)14-17(12(19)8-23-14)11-7-9(2)6-10(3)13(11)18(4)16(17)21/h6-7,12,14,19H,5,8H2,1-4H3/t12-,14+,17-/m0/s1
InChIKeyUVOCUMPLDVWJOF-QEORTHHSSA-N
XLogP1.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate with MolForge

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Related Compounds

ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 57384192
ethyl (2'S,3R,4'R)-4'-hydroxy-1-methyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 101580722
Methyl 3-hydroxy-1'-methyl-2'-oxo-1-propa-1,2-dienylspiro[cyclopropane-2,3'-indole]-1-carboxylate
CID 135012786
ethyl (2'S,3R,4'R)-5-fluoro-4'-hydroxy-1-methyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 101580726
ethyl (2'S,3R,4'R)-4'-hydroxy-1-methyl-2-oxo-5-(trifluoromethyl)spiro[indole-3,3'-thiolane]-2'-carboxylate
CID 101580729
methyl (2'S,3R,4'R)-1-benzyl-5-fluoro-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 101909442
methyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxo-7-(trifluoromethyl)spiro[indole-3,3'-thiolane]-2'-carboxylate
CID 101909443
ethyl (2'S,3R,4'R)-4'-hydroxy-1,5-dimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 101580723
ethyl (2'S,3R,4'R)-4'-hydroxy-2-oxo-1-prop-2-enylspiro[indole-3,3'-thiolane]-2'-carboxylate
CID 101580727
ethyl (2'S,3R,4'R)-5-bromo-4'-hydroxy-1-methyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 101580728
tert-butyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 101909441
CID 122226472
CID 122226472

Frequently Asked Questions

What is the IUPAC name of ethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate?
The IUPAC name of ethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate (CID 134945417) is ethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate.
What is the SMILES notation for ethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate?
The canonical SMILES for ethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate is CCOC(=O)[C@H]1SC[C@H](O)[C@]12C(=O)N(C)c1c(C)cc(C)cc12.
What is the InChIKey of ethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate?
The InChIKey is UVOCUMPLDVWJOF-QEORTHHSSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-5-22-15(20)14-17(12(19)8-23-14)11-7-9(2)6-10(3)13(11)18(4)16(17)21/h6-7,12,14,19H,5,8H2,1-4H3/t12-,14+,17-/m0/s1.
What are the key properties of ethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate?
ethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate is sourced from PubChem (CID 134945417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).