1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone

C18H34O2Si — CID 11833871

IUPAC1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C18H34O2Si/c1-13(19)14-10-11-15-16(9-8-12-18(14,15)5)20-21(6,7)17(2,3)4/h14-16H,8-12H2,1-7H3/t14-,15+,16+,18-/m1/s1
InChIKeyNHWSULVSYVPIIS-MUQADHOPSA-N
MW310.55 g/mol
LogP5.18
Rot. Bonds3

About 1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone

1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone (PubChem CID 11833871) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is 1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
PubChem CID11833871
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C18H34O2Si/c1-13(19)14-10-11-15-16(9-8-12-18(14,15)5)20-21(6,7)17(2,3)4/h14-16H,8-12H2,1-7H3/t14-,15+,16+,18-/m1/s1
InChIKeyNHWSULVSYVPIIS-MUQADHOPSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The IUPAC name of 1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone (CID 11833871) is 1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The canonical SMILES for 1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of 1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
The InChIKey is NHWSULVSYVPIIS-MUQADHOPSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-13(19)14-10-11-15-16(9-8-12-18(14,15)5)20-21(6,7)17(2,3)4/h14-16H,8-12H2,1-7H3/t14-,15+,16+,18-/m1/s1.
What are the key properties of 1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone?
1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone has a molecular weight of 310.55 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanone is sourced from PubChem (CID 11833871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).