[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate

C29H46O4S — CID 58076381

IUPAC[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSCC2CCCCC2)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H46O4S/c1-6-27(4)16-23(33-24(31)18-34-17-21-10-8-7-9-11-21)28(5)19(2)12-14-29(20(3)26(27)32)15-13-22(30)25(28)29/h6,19-21,23,25-26,32H,1,7-18H2,2-5H3/t19?,20-,23+,25-,26-,27+,28-,29-/m0/s1
InChIKeyJRIUYLHLEYJKOC-INPHLXTBSA-N
MW490.75 g/mol
LogP6.21
Rot. Bonds6

About [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate

[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate (PubChem CID 58076381) has the molecular formula C29H46O4S and a molecular weight of 490.75 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate
PubChem CID58076381
Molecular FormulaC29H46O4S
Molecular Weight490.75 g/mol
Exact Mass490.31
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSCC2CCCCC2)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C29H46O4S/c1-6-27(4)16-23(33-24(31)18-34-17-21-10-8-7-9-11-21)28(5)19(2)12-14-29(20(3)26(27)32)15-13-22(30)25(28)29/h6,19-21,23,25-26,32H,1,7-18H2,2-5H3/t19?,20-,23+,25-,26-,27+,28-,29-/m0/s1
InChIKeyJRIUYLHLEYJKOC-INPHLXTBSA-N
XLogP6.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.75
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate (CID 58076381) is [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate is C=C[C@]1(C)C[C@@H](OC(=O)CSCC2CCCCC2)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate?
The InChIKey is JRIUYLHLEYJKOC-INPHLXTBSA-N. The full InChI is InChI=1S/C29H46O4S/c1-6-27(4)16-23(33-24(31)18-34-17-21-10-8-7-9-11-21)28(5)19(2)12-14-29(20(3)26(27)32)15-13-22(30)25(28)29/h6,19-21,23,25-26,32H,1,7-18H2,2-5H3/t19?,20-,23+,25-,26-,27+,28-,29-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate?
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate has a molecular weight of 490.75 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(cyclohexylmethylsulfanyl)acetate is sourced from PubChem (CID 58076381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).