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

C28H37FO4S — CID 59419956

IUPAC[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-fluorophenyl)sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(F)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H37FO4S/c1-6-26(4)15-22(33-23(31)16-34-20-9-7-8-19(29)14-20)27(5)17(2)10-12-28(18(3)25(26)32)13-11-21(30)24(27)28/h6-9,14,17-18,22,24-25,32H,1,10-13,15-16H2,2-5H3/t17?,18-,22+,24?,25-,26+,27-,28?/m0/s1
InChIKeyPHQCMSRRDUXQOZ-RYZCGXKMSA-N
MW488.67 g/mol
LogP5.82
Rot. Bonds5

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

[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-fluorophenyl)sulfanylacetate (PubChem CID 59419956) has the molecular formula C28H37FO4S and a molecular weight of 488.67 g/mol. Its IUPAC name is [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-fluorophenyl)sulfanylacetate
PubChem CID59419956
Molecular FormulaC28H37FO4S
Molecular Weight488.67 g/mol
Exact Mass488.24
IUPAC Name[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-fluorophenyl)sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(F)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H37FO4S/c1-6-26(4)15-22(33-23(31)16-34-20-9-7-8-19(29)14-20)27(5)17(2)10-12-28(18(3)25(26)32)13-11-21(30)24(27)28/h6-9,14,17-18,22,24-25,32H,1,10-13,15-16H2,2-5H3/t17?,18-,22+,24?,25-,26+,27-,28?/m0/s1
InChIKeyPHQCMSRRDUXQOZ-RYZCGXKMSA-N
XLogP5.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-fluorophenyl)sulfanylacetate?
The IUPAC name of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-fluorophenyl)sulfanylacetate (CID 59419956) is [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-fluorophenyl)sulfanylacetate?
The canonical SMILES for [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-fluorophenyl)sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(F)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-fluorophenyl)sulfanylacetate?
The InChIKey is PHQCMSRRDUXQOZ-RYZCGXKMSA-N. The full InChI is InChI=1S/C28H37FO4S/c1-6-26(4)15-22(33-23(31)16-34-20-9-7-8-19(29)14-20)27(5)17(2)10-12-28(18(3)25(26)32)13-11-21(30)24(27)28/h6-9,14,17-18,22,24-25,32H,1,10-13,15-16H2,2-5H3/t17?,18-,22+,24?,25-,26+,27-,28?/m0/s1.
What are the key properties of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-fluorophenyl)sulfanylacetate?
[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-fluorophenyl)sulfanylacetate has a molecular weight of 488.67 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(3-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 59419956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).