S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate

C20H30O2S — CID 16725122

IUPACS-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate
SMILESCC/C=C/[C@@H](c1ccccc1)[C@H](C)C(O)CC(=O)SC(C)(C)C
InChIInChI=1S/C20H30O2S/c1-6-7-13-17(16-11-9-8-10-12-16)15(2)18(21)14-19(22)23-20(3,4)5/h7-13,15,17-18,21H,6,14H2,1-5H3/b13-7+/t15-,17+,18?/m0/s1
InChIKeyHOYRUMGOZHNEIA-LWLOSLDSSA-N
MW334.53 g/mol
LogP5.18
Rot. Bonds7

About S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate

S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate (PubChem CID 16725122) has the molecular formula C20H30O2S and a molecular weight of 334.53 g/mol. Its IUPAC name is S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate.

Molecular Properties

Compound NameS-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate
PubChem CID16725122
Molecular FormulaC20H30O2S
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC NameS-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate
SMILESCC/C=C/[C@@H](c1ccccc1)[C@H](C)C(O)CC(=O)SC(C)(C)C
InChIInChI=1S/C20H30O2S/c1-6-7-13-17(16-11-9-8-10-12-16)15(2)18(21)14-19(22)23-20(3,4)5/h7-13,15,17-18,21H,6,14H2,1-5H3/b13-7+/t15-,17+,18?/m0/s1
InChIKeyHOYRUMGOZHNEIA-LWLOSLDSSA-N
XLogP5.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
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 (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate?
The IUPAC name of S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate (CID 16725122) is S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate.
What is the SMILES notation for S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate?
The canonical SMILES for S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate is CC/C=C/[C@@H](c1ccccc1)[C@H](C)C(O)CC(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate?
The InChIKey is HOYRUMGOZHNEIA-LWLOSLDSSA-N. The full InChI is InChI=1S/C20H30O2S/c1-6-7-13-17(16-11-9-8-10-12-16)15(2)18(21)14-19(22)23-20(3,4)5/h7-13,15,17-18,21H,6,14H2,1-5H3/b13-7+/t15-,17+,18?/m0/s1.
What are the key properties of S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate?
S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate has a molecular weight of 334.53 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate is sourced from PubChem (CID 16725122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).