(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one

C39H50FN5O4Si — CID 23728443

IUPAC(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
SMILESCC(C)=CCC/C(C)=C/CN1C(=O)[C@@]2(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(N3CCC3=O)ccc21
InChIInChI=1S/C39H50FN5O4Si/c1-26(2)11-10-12-27(3)17-21-45-34-16-15-30(44-22-19-36(44)47)23-32(34)39(38(45)48)28(4)37(50(5,6)40)35(49-39)18-20-43-24-33(41-42-43)31(25-46)29-13-8-7-9-14-29/h7-9,11,13-17,23-24,28,31,35,37,46H,10,12,18-22,25H2,1-6H3/b27-17+/t28-,31?,35+,37-,39+/m1/s1
InChIKeyVSBYSUFZRYUGSJ-DKHURWBPSA-N
MW699.94 g/mol
LogP7.04
Rot. Bonds13

About (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23728443) has the molecular formula C39H50FN5O4Si and a molecular weight of 699.94 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
PubChem CID23728443
Molecular FormulaC39H50FN5O4Si
Molecular Weight699.94 g/mol
Exact Mass699.36
IUPAC Name(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
SMILESCC(C)=CCC/C(C)=C/CN1C(=O)[C@@]2(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(N3CCC3=O)ccc21
InChIInChI=1S/C39H50FN5O4Si/c1-26(2)11-10-12-27(3)17-21-45-34-16-15-30(44-22-19-36(44)47)23-32(34)39(38(45)48)28(4)37(50(5,6)40)35(49-39)18-20-43-24-33(41-42-43)31(25-46)29-13-8-7-9-14-29/h7-9,11,13-17,23-24,28,31,35,37,46H,10,12,18-22,25H2,1-6H3/b27-17+/t28-,31?,35+,37-,39+/m1/s1
InChIKeyVSBYSUFZRYUGSJ-DKHURWBPSA-N
XLogP7.04
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.94
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23728443) is (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one is CC(C)=CCC/C(C)=C/CN1C(=O)[C@@]2(O[C@@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(N3CCC3=O)ccc21.
What is the InChIKey of (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?
The InChIKey is VSBYSUFZRYUGSJ-DKHURWBPSA-N. The full InChI is InChI=1S/C39H50FN5O4Si/c1-26(2)11-10-12-27(3)17-21-45-34-16-15-30(44-22-19-36(44)47)23-32(34)39(38(45)48)28(4)37(50(5,6)40)35(49-39)18-20-43-24-33(41-42-43)31(25-46)29-13-8-7-9-14-29/h7-9,11,13-17,23-24,28,31,35,37,46H,10,12,18-22,25H2,1-6H3/b27-17+/t28-,31?,35+,37-,39+/m1/s1.
What are the key properties of (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?
(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 699.94 g/mol, XLogP of 7.04, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23728443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).