trans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate

C24H29NO7S — CID 11442910

IUPACtrans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H](C#N)[C@H](/C=C(/C(=O)OC(C)(C)C)[S@@](=O)c2ccc(C)cc2)C1
InChIInChI=1S/C24H29NO7S/c1-15-7-9-18(10-8-15)33(29)19(20(26)32-23(2,3)4)11-16-12-24(21(27)30-5,22(28)31-6)13-17(16)14-25/h7-11,16-17H,12-13H2,1-6H3/b19-11-/t16-,17+,33+/m1/s1
InChIKeyJZJJRSRPFVZZQY-IDMGVGGUSA-N
MW475.56 g/mol
LogP3.21
Rot. Bonds6

About trans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate

trans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate (PubChem CID 11442910) has the molecular formula C24H29NO7S and a molecular weight of 475.56 g/mol. Its IUPAC name is trans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate
PubChem CID11442910
Molecular FormulaC24H29NO7S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC Nametrans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H](C#N)[C@H](/C=C(/C(=O)OC(C)(C)C)[S@@](=O)c2ccc(C)cc2)C1
InChIInChI=1S/C24H29NO7S/c1-15-7-9-18(10-8-15)33(29)19(20(26)32-23(2,3)4)11-16-12-24(21(27)30-5,22(28)31-6)13-17(16)14-25/h7-11,16-17H,12-13H2,1-6H3/b19-11-/t16-,17+,33+/m1/s1
InChIKeyJZJJRSRPFVZZQY-IDMGVGGUSA-N
XLogP3.21
TPSA119.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate (CID 11442910) is trans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H](C#N)[C@H](/C=C(/C(=O)OC(C)(C)C)[S@@](=O)c2ccc(C)cc2)C1.
What is the InChIKey of trans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is JZJJRSRPFVZZQY-IDMGVGGUSA-N. The full InChI is InChI=1S/C24H29NO7S/c1-15-7-9-18(10-8-15)33(29)19(20(26)32-23(2,3)4)11-16-12-24(21(27)30-5,22(28)31-6)13-17(16)14-25/h7-11,16-17H,12-13H2,1-6H3/b19-11-/t16-,17+,33+/m1/s1.
What are the key properties of trans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate?
trans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 475.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (3R,4R)-3-cyano-4-[(Z)-2-[(S)-(4-methylphenyl)sulfinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11442910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).