(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one

C34H48FN3O6Si — CID 23786863

IUPAC(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one
SMILESCC(C)=CCC/C(C)=C/CN1C(=O)[C@]2(O[C@H](CC(=O)N3CCC[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(N3CCOC3=O)ccc21
InChIInChI=1S/C34H48FN3O6Si/c1-22(2)9-7-10-23(3)14-16-38-28-13-12-25(37-17-18-43-33(37)42)19-27(28)34(32(38)41)24(4)31(45(5,6)35)29(44-34)20-30(40)36-15-8-11-26(36)21-39/h9,12-14,19,24,26,29,31,39H,7-8,10-11,15-18,20-21H2,1-6H3/b23-14+/t24-,26-,29+,31-,34+/m0/s1
InChIKeyOQFKHKYSKOVZNH-LRTAQYNHSA-N
MW641.86 g/mol
LogP5.83
Rot. Bonds10

About (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23786863) has the molecular formula C34H48FN3O6Si and a molecular weight of 641.86 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one
PubChem CID23786863
Molecular FormulaC34H48FN3O6Si
Molecular Weight641.86 g/mol
Exact Mass641.33
IUPAC Name(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one
SMILESCC(C)=CCC/C(C)=C/CN1C(=O)[C@]2(O[C@H](CC(=O)N3CCC[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(N3CCOC3=O)ccc21
InChIInChI=1S/C34H48FN3O6Si/c1-22(2)9-7-10-23(3)14-16-38-28-13-12-25(37-17-18-43-33(37)42)19-27(28)34(32(38)41)24(4)31(45(5,6)35)29(44-34)20-30(40)36-15-8-11-26(36)21-39/h9,12-14,19,24,26,29,31,39H,7-8,10-11,15-18,20-21H2,1-6H3/b23-14+/t24-,26-,29+,31-,34+/m0/s1
InChIKeyOQFKHKYSKOVZNH-LRTAQYNHSA-N
XLogP5.83
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.86
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23786863) is (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one is CC(C)=CCC/C(C)=C/CN1C(=O)[C@]2(O[C@H](CC(=O)N3CCC[C@H]3CO)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(N3CCOC3=O)ccc21.
What is the InChIKey of (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one?
The InChIKey is OQFKHKYSKOVZNH-LRTAQYNHSA-N. The full InChI is InChI=1S/C34H48FN3O6Si/c1-22(2)9-7-10-23(3)14-16-38-28-13-12-25(37-17-18-43-33(37)42)19-27(28)34(32(38)41)24(4)31(45(5,6)35)29(44-34)20-30(40)36-15-8-11-26(36)21-39/h9,12-14,19,24,26,29,31,39H,7-8,10-11,15-18,20-21H2,1-6H3/b23-14+/t24-,26-,29+,31-,34+/m0/s1.
What are the key properties of (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one?
(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 641.86 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23786863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).