(1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one

C27H48O4Si — CID 11662689

IUPAC(1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
SMILESCCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O4Si/c1-9-10-11-12-21(31-32(7,8)25(2,3)4)13-14-22-23-17-27(16-20(23)15-24(22)28)29-18-26(5,6)19-30-27/h13-14,20-23H,9-12,15-19H2,1-8H3/b14-13+/t20-,21+,22-,23+/m1/s1
InChIKeyAZIQCFVXHWJRNY-LRQXVHGYSA-N
MW464.76 g/mol
LogP6.90
Rot. Bonds8

About (1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one

(1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one (PubChem CID 11662689) has the molecular formula C27H48O4Si and a molecular weight of 464.76 g/mol. Its IUPAC name is (1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one.

Molecular Properties

Compound Name(1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
PubChem CID11662689
Molecular FormulaC27H48O4Si
Molecular Weight464.76 g/mol
Exact Mass464.33
IUPAC Name(1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
SMILESCCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O4Si/c1-9-10-11-12-21(31-32(7,8)25(2,3)4)13-14-22-23-17-27(16-20(23)15-24(22)28)29-18-26(5,6)19-30-27/h13-14,20-23H,9-12,15-19H2,1-8H3/b14-13+/t20-,21+,22-,23+/m1/s1
InChIKeyAZIQCFVXHWJRNY-LRQXVHGYSA-N
XLogP6.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The IUPAC name of (1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one (CID 11662689) is (1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one.
What is the SMILES notation for (1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The canonical SMILES for (1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one is CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The InChIKey is AZIQCFVXHWJRNY-LRQXVHGYSA-N. The full InChI is InChI=1S/C27H48O4Si/c1-9-10-11-12-21(31-32(7,8)25(2,3)4)13-14-22-23-17-27(16-20(23)15-24(22)28)29-18-26(5,6)19-30-27/h13-14,20-23H,9-12,15-19H2,1-8H3/b14-13+/t20-,21+,22-,23+/m1/s1.
What are the key properties of (1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
(1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one has a molecular weight of 464.76 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aS)-1-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one is sourced from PubChem (CID 11662689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).