[(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane

C20H37IOSi — CID 10765875

IUPAC[(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CCI)=CC[C@@H]12
InChIInChI=1S/C20H37IOSi/c1-6-23(7-2,8-3)22-19-10-9-14-20(5)17(11-12-18(19)20)16(4)13-15-21/h11,16,18-19H,6-10,12-15H2,1-5H3/t16-,18+,19+,20-/m1/s1
InChIKeyDMGAKZXGFNZDKG-BTHPGYMESA-N
MW448.51 g/mol
LogP6.97
Rot. Bonds8

About [(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane

[(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane (PubChem CID 10765875) has the molecular formula C20H37IOSi and a molecular weight of 448.51 g/mol. Its IUPAC name is [(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
PubChem CID10765875
Molecular FormulaC20H37IOSi
Molecular Weight448.51 g/mol
Exact Mass448.17
IUPAC Name[(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CCI)=CC[C@@H]12
InChIInChI=1S/C20H37IOSi/c1-6-23(7-2,8-3)22-19-10-9-14-20(5)17(11-12-18(19)20)16(4)13-15-21/h11,16,18-19H,6-10,12-15H2,1-5H3/t16-,18+,19+,20-/m1/s1
InChIKeyDMGAKZXGFNZDKG-BTHPGYMESA-N
XLogP6.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?
The IUPAC name of [(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane (CID 10765875) is [(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane.
What is the SMILES notation for [(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?
The canonical SMILES for [(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)C([C@H](C)CCI)=CC[C@@H]12.
What is the InChIKey of [(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?
The InChIKey is DMGAKZXGFNZDKG-BTHPGYMESA-N. The full InChI is InChI=1S/C20H37IOSi/c1-6-23(7-2,8-3)22-19-10-9-14-20(5)17(11-12-18(19)20)16(4)13-15-21/h11,16,18-19H,6-10,12-15H2,1-5H3/t16-,18+,19+,20-/m1/s1.
What are the key properties of [(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane?
[(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane has a molecular weight of 448.51 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aS)-1-[(2R)-4-iodobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane is sourced from PubChem (CID 10765875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).