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

C20H34O5Si — CID 135020129

IUPAC[(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-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)CCC(=O)C[C@@H]12
InChIInChI=1S/C20H34O5Si/c1-13(21)24-20-12-23-17(20)11-16(25-26(6,7)18(2,3)4)19(5)9-8-14(22)10-15(19)20/h15-17H,8-12H2,1-7H3/t15-,16-,17+,19-,20+/m0/s1
InChIKeyOPVWHFQBXLQAQX-VBYALHQYSA-N
MW382.57 g/mol
LogP3.86
Rot. Bonds3

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

[(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate (PubChem CID 135020129) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is [(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-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,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate
PubChem CID135020129
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name[(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-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)CCC(=O)C[C@@H]12
InChIInChI=1S/C20H34O5Si/c1-13(21)24-20-12-23-17(20)11-16(25-26(6,7)18(2,3)4)19(5)9-8-14(22)10-15(19)20/h15-17H,8-12H2,1-7H3/t15-,16-,17+,19-,20+/m0/s1
InChIKeyOPVWHFQBXLQAQX-VBYALHQYSA-N
XLogP3.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-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,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-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,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate (CID 135020129) is [(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-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,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-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,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-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)CCC(=O)C[C@@H]12.
What is the InChIKey of [(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate?
The InChIKey is OPVWHFQBXLQAQX-VBYALHQYSA-N. The full InChI is InChI=1S/C20H34O5Si/c1-13(21)24-20-12-23-17(20)11-16(25-26(6,7)18(2,3)4)19(5)9-8-14(22)10-15(19)20/h15-17H,8-12H2,1-7H3/t15-,16-,17+,19-,20+/m0/s1.
What are the key properties of [(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-7-oxo-1,2a,3,4,5,6,8,8a-octahydronaphtho[2,1-b]oxet-8b-yl] acetate?
[(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-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 382.57 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2aR,4S,4aS,8aS,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-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 135020129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).