S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate

C21H34O2S — CID 134866172

IUPACS-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate
SMILESC=C(C)C[C@@]1(C)C(=O)CC[C@@H]1[C@@H](CCC=CC)C(=O)SC(C)(C)C
InChIInChI=1S/C21H34O2S/c1-8-9-10-11-16(19(23)24-20(4,5)6)17-12-13-18(22)21(17,7)14-15(2)3/h8-9,16-17H,2,10-14H2,1,3-7H3/t16-,17-,21-/m1/s1
InChIKeyHMKXIXSFMUVNRT-CBGDNZLLSA-N
MW350.57 g/mol
LogP5.97
Rot. Bonds7

About S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate

S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate (PubChem CID 134866172) has the molecular formula C21H34O2S and a molecular weight of 350.57 g/mol. Its IUPAC name is S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate.

Molecular Properties

Compound NameS-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate
PubChem CID134866172
Molecular FormulaC21H34O2S
Molecular Weight350.57 g/mol
Exact Mass350.23
IUPAC NameS-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate
SMILESC=C(C)C[C@@]1(C)C(=O)CC[C@@H]1[C@@H](CCC=CC)C(=O)SC(C)(C)C
InChIInChI=1S/C21H34O2S/c1-8-9-10-11-16(19(23)24-20(4,5)6)17-12-13-18(22)21(17,7)14-15(2)3/h8-9,16-17H,2,10-14H2,1,3-7H3/t16-,17-,21-/m1/s1
InChIKeyHMKXIXSFMUVNRT-CBGDNZLLSA-N
XLogP5.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate?
The IUPAC name of S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate (CID 134866172) is S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate.
What is the SMILES notation for S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate?
The canonical SMILES for S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate is C=C(C)C[C@@]1(C)C(=O)CC[C@@H]1[C@@H](CCC=CC)C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate?
The InChIKey is HMKXIXSFMUVNRT-CBGDNZLLSA-N. The full InChI is InChI=1S/C21H34O2S/c1-8-9-10-11-16(19(23)24-20(4,5)6)17-12-13-18(22)21(17,7)14-15(2)3/h8-9,16-17H,2,10-14H2,1,3-7H3/t16-,17-,21-/m1/s1.
What are the key properties of S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate?
S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate has a molecular weight of 350.57 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate is sourced from PubChem (CID 134866172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).