[(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate

C23H36O4S — CID 59458267

IUPAC[(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate
SMILES[2H]C1([2H])CC23CCC(C)[C@@](C)([C@H](OC(=O)CSC)C[C@@](C)(C=C)C(O)[C@@H]2C)C3([2H])C1=O
InChIInChI=1S/C23H36O4S/c1-7-21(4)12-17(27-18(25)13-28-6)22(5)14(2)8-10-23(15(3)20(21)26)11-9-16(24)19(22)23/h7,14-15,17,19-20,26H,1,8-13H2,2-6H3/t14?,15-,17+,19?,20?,21+,22-,23?/m0/s1/i9D2,19D
InChIKeyUYQJQBIRACZEIL-HBIURSGOSA-N
MW411.62 g/mol
LogP4.26
Rot. Bonds4

About [(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate

[(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate (PubChem CID 59458267) has the molecular formula C23H36O4S and a molecular weight of 411.62 g/mol. Its IUPAC name is [(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate.

Molecular Properties

Compound Name[(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate
PubChem CID59458267
Molecular FormulaC23H36O4S
Molecular Weight411.62 g/mol
Exact Mass411.25
IUPAC Name[(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate
SMILES[2H]C1([2H])CC23CCC(C)[C@@](C)([C@H](OC(=O)CSC)C[C@@](C)(C=C)C(O)[C@@H]2C)C3([2H])C1=O
InChIInChI=1S/C23H36O4S/c1-7-21(4)12-17(27-18(25)13-28-6)22(5)14(2)8-10-23(15(3)20(21)26)11-9-16(24)19(22)23/h7,14-15,17,19-20,26H,1,8-13H2,2-6H3/t14?,15-,17+,19?,20?,21+,22-,23?/m0/s1/i9D2,19D
InChIKeyUYQJQBIRACZEIL-HBIURSGOSA-N
XLogP4.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate?
The IUPAC name of [(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate (CID 59458267) is [(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate.
What is the SMILES notation for [(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate?
The canonical SMILES for [(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate is [2H]C1([2H])CC23CCC(C)[C@@](C)([C@H](OC(=O)CSC)C[C@@](C)(C=C)C(O)[C@@H]2C)C3([2H])C1=O.
What is the InChIKey of [(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate?
The InChIKey is UYQJQBIRACZEIL-HBIURSGOSA-N. The full InChI is InChI=1S/C23H36O4S/c1-7-21(4)12-17(27-18(25)13-28-6)22(5)14(2)8-10-23(15(3)20(21)26)11-9-16(24)19(22)23/h7,14-15,17,19-20,26H,1,8-13H2,2-6H3/t14?,15-,17+,19?,20?,21+,22-,23?/m0/s1/i9D2,19D.
What are the key properties of [(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate?
[(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate has a molecular weight of 411.62 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6R,7R)-8,10,10-trideuterio-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfanylacetate is sourced from PubChem (CID 59458267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).