methyl (7R,8R)-8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate

C20H23NO3S — CID 7203613

IUPACmethyl (7R,8R)-8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)CSC12C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C20H23NO3S/c1-17(2)15(22)18(3,4)20(17)19(12-21,16(23)24-5)14(11-25-20)13-9-7-6-8-10-13/h6-10,14H,11H2,1-5H3/t14-,19+/m1/s1
InChIKeyVFYCBRLNPPMFQQ-KUHUBIRLSA-N
MW357.48 g/mol
LogP3.57
Rot. Bonds2

About methyl (7R,8R)-8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate

methyl (7R,8R)-8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate (PubChem CID 7203613) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is methyl (7R,8R)-8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl (7R,8R)-8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate
PubChem CID7203613
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Namemethyl (7R,8R)-8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)CSC12C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C20H23NO3S/c1-17(2)15(22)18(3,4)20(17)19(12-21,16(23)24-5)14(11-25-20)13-9-7-6-8-10-13/h6-10,14H,11H2,1-5H3/t14-,19+/m1/s1
InChIKeyVFYCBRLNPPMFQQ-KUHUBIRLSA-N
XLogP3.57
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (7R,8R)-8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate?
The IUPAC name of methyl (7R,8R)-8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate (CID 7203613) is methyl (7R,8R)-8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate.
What is the SMILES notation for methyl (7R,8R)-8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate?
The canonical SMILES for methyl (7R,8R)-8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate is COC(=O)[C@]1(C#N)[C@@H](c2ccccc2)CSC12C(C)(C)C(=O)C2(C)C.
What is the InChIKey of methyl (7R,8R)-8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate?
The InChIKey is VFYCBRLNPPMFQQ-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-17(2)15(22)18(3,4)20(17)19(12-21,16(23)24-5)14(11-25-20)13-9-7-6-8-10-13/h6-10,14H,11H2,1-5H3/t14-,19+/m1/s1.
What are the key properties of methyl (7R,8R)-8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate?
methyl (7R,8R)-8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,8R)-8-cyano-1,1,3,3-tetramethyl-2-oxo-7-phenyl-5-thiaspiro[3.4]octane-8-carboxylate is sourced from PubChem (CID 7203613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).