[6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane

C25H48O2Si — CID 173496417

IUPAC[6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCO[C@H]1CCC[C@]2(C)[C@@H](C(C)=CCCC(C)(C)O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C25H48O2Si/c1-19(13-11-17-24(5,6)27-28(9,10)23(2,3)4)20-15-16-21-22(26-8)14-12-18-25(20,21)7/h13,20-22H,11-12,14-18H2,1-10H3/t20-,21+,22+,25-/m1/s1
InChIKeyNLUDEUAFOBKOJR-HXKBJWFLSA-N
MW408.74 g/mol
LogP7.74
Rot. Bonds7

About [6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane

[6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 173496417) has the molecular formula C25H48O2Si and a molecular weight of 408.74 g/mol. Its IUPAC name is [6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID173496417
Molecular FormulaC25H48O2Si
Molecular Weight408.74 g/mol
Exact Mass408.34
IUPAC Name[6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCO[C@H]1CCC[C@]2(C)[C@@H](C(C)=CCCC(C)(C)O[Si](C)(C)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C25H48O2Si/c1-19(13-11-17-24(5,6)27-28(9,10)23(2,3)4)20-15-16-21-22(26-8)14-12-18-25(20,21)7/h13,20-22H,11-12,14-18H2,1-10H3/t20-,21+,22+,25-/m1/s1
InChIKeyNLUDEUAFOBKOJR-HXKBJWFLSA-N
XLogP7.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.74
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane (CID 173496417) is [6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane is CO[C@H]1CCC[C@]2(C)[C@@H](C(C)=CCCC(C)(C)O[Si](C)(C)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of [6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is NLUDEUAFOBKOJR-HXKBJWFLSA-N. The full InChI is InChI=1S/C25H48O2Si/c1-19(13-11-17-24(5,6)27-28(9,10)23(2,3)4)20-15-16-21-22(26-8)14-12-18-25(20,21)7/h13,20-22H,11-12,14-18H2,1-10H3/t20-,21+,22+,25-/m1/s1.
What are the key properties of [6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane?
[6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 408.74 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1R,3aR,4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-5-en-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 173496417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).