S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate

C26H36O4S — CID 59439290

IUPACS-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](O)C[C@@](C)(SC(=O)c1ccccc1)C(=O)[C@@H]3C
InChIInChI=1S/C26H36O4S/c1-16-11-13-26-14-12-19(30-5)21(26)25(16,4)20(27)15-24(3,22(28)17(26)2)31-23(29)18-9-7-6-8-10-18/h6-10,16-17,19-21,27H,11-15H2,1-5H3/t16-,17+,19?,20-,21?,24-,25+,26?/m1/s1
InChIKeyZONRYLGKPRFPGD-BRRWUWANSA-N
MW444.64 g/mol
LogP5.14
Rot. Bonds3

About S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate

S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate (PubChem CID 59439290) has the molecular formula C26H36O4S and a molecular weight of 444.64 g/mol. Its IUPAC name is S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate
PubChem CID59439290
Molecular FormulaC26H36O4S
Molecular Weight444.64 g/mol
Exact Mass444.23
IUPAC NameS-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](O)C[C@@](C)(SC(=O)c1ccccc1)C(=O)[C@@H]3C
InChIInChI=1S/C26H36O4S/c1-16-11-13-26-14-12-19(30-5)21(26)25(16,4)20(27)15-24(3,22(28)17(26)2)31-23(29)18-9-7-6-8-10-18/h6-10,16-17,19-21,27H,11-15H2,1-5H3/t16-,17+,19?,20-,21?,24-,25+,26?/m1/s1
InChIKeyZONRYLGKPRFPGD-BRRWUWANSA-N
XLogP5.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate?
The IUPAC name of S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate (CID 59439290) is S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate.
What is the SMILES notation for S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate?
The canonical SMILES for S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate is COC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](O)C[C@@](C)(SC(=O)c1ccccc1)C(=O)[C@@H]3C.
What is the InChIKey of S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate?
The InChIKey is ZONRYLGKPRFPGD-BRRWUWANSA-N. The full InChI is InChI=1S/C26H36O4S/c1-16-11-13-26-14-12-19(30-5)21(26)25(16,4)20(27)15-24(3,22(28)17(26)2)31-23(29)18-9-7-6-8-10-18/h6-10,16-17,19-21,27H,11-15H2,1-5H3/t16-,17+,19?,20-,21?,24-,25+,26?/m1/s1.
What are the key properties of S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate?
S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate has a molecular weight of 444.64 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R,4R,6R,7R,9R,14R)-6-hydroxy-9-methoxy-2,4,7,14-tetramethyl-3-oxo-4-tricyclo[5.4.3.01,8]tetradecanyl] benzenecarbothioate is sourced from PubChem (CID 59439290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).