[(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane

C23H42O3Si — CID 58379451

IUPAC[(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1=C(CCC2(C)OCCO2)[C@@H]2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1
InChIInChI=1S/C23H42O3Si/c1-17-11-13-22(5)19(18(17)12-14-23(6)24-15-16-25-23)9-10-20(22)26-27(7,8)21(2,3)4/h19-20H,9-16H2,1-8H3/t19-,20-,22-/m0/s1
InChIKeyPTRKZTAAWNSURC-ONTIZHBOSA-N
MW394.67 g/mol
LogP6.45
Rot. Bonds5

About [(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 58379451) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is [(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID58379451
Molecular FormulaC23H42O3Si
Molecular Weight394.67 g/mol
Exact Mass394.29
IUPAC Name[(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1=C(CCC2(C)OCCO2)[C@@H]2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1
InChIInChI=1S/C23H42O3Si/c1-17-11-13-22(5)19(18(17)12-14-23(6)24-15-16-25-23)9-10-20(22)26-27(7,8)21(2,3)4/h19-20H,9-16H2,1-8H3/t19-,20-,22-/m0/s1
InChIKeyPTRKZTAAWNSURC-ONTIZHBOSA-N
XLogP6.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane (CID 58379451) is [(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane is CC1=C(CCC2(C)OCCO2)[C@@H]2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1.
What is the InChIKey of [(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is PTRKZTAAWNSURC-ONTIZHBOSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-17-11-13-22(5)19(18(17)12-14-23(6)24-15-16-25-23)9-10-20(22)26-27(7,8)21(2,3)4/h19-20H,9-16H2,1-8H3/t19-,20-,22-/m0/s1.
What are the key properties of [(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane?
[(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 394.67 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 58379451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).