[(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate

C20H34O6Si — CID 135020128

IUPAC[(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C[C@@H](O)C(=O)C[C@@H]12
InChIInChI=1S/C20H34O6Si/c1-12(21)25-20-11-24-17(20)9-16(26-27(6,7)18(2,3)4)19(5)10-14(23)13(22)8-15(19)20/h14-17,23H,8-11H2,1-7H3/t14-,15+,16+,17-,19+,20-/m1/s1
InChIKeyMGOJTOTWBOEIPG-YDIIJOILSA-N
MW398.57 g/mol
LogP2.83
Rot. Bonds3

About [(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate

[(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate (PubChem CID 135020128) has the molecular formula C20H34O6Si and a molecular weight of 398.57 g/mol. Its IUPAC name is [(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate.

Molecular Properties

Compound Name[(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate
PubChem CID135020128
Molecular FormulaC20H34O6Si
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Name[(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C[C@@H](O)C(=O)C[C@@H]12
InChIInChI=1S/C20H34O6Si/c1-12(21)25-20-11-24-17(20)9-16(26-27(6,7)18(2,3)4)19(5)10-14(23)13(22)8-15(19)20/h14-17,23H,8-11H2,1-7H3/t14-,15+,16+,17-,19+,20-/m1/s1
InChIKeyMGOJTOTWBOEIPG-YDIIJOILSA-N
XLogP2.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate?
The IUPAC name of [(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate (CID 135020128) is [(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate.
What is the SMILES notation for [(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate?
The canonical SMILES for [(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C[C@@H](O)C(=O)C[C@@H]12.
What is the InChIKey of [(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate?
The InChIKey is MGOJTOTWBOEIPG-YDIIJOILSA-N. The full InChI is InChI=1S/C20H34O6Si/c1-12(21)25-20-11-24-17(20)9-16(26-27(6,7)18(2,3)4)19(5)10-14(23)13(22)8-15(19)20/h14-17,23H,8-11H2,1-7H3/t14-,15+,16+,17-,19+,20-/m1/s1.
What are the key properties of [(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate?
[(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate has a molecular weight of 398.57 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2aR,4S,4aS,6R,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate is sourced from PubChem (CID 135020128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).