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

C29H50O2Si — CID 174105652

IUPAC[(1R,3aR,4S,7aR)-7a-methyl-1-(5-phenylmethoxyhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(CCC(C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)OCc1ccccc1
InChIInChI=1S/C29H50O2Si/c1-22(16-17-23(2)30-21-24-13-10-9-11-14-24)25-18-19-26-27(15-12-20-29(25,26)6)31-32(7,8)28(3,4)5/h9-11,13-14,22-23,25-27H,12,15-21H2,1-8H3/t22?,23?,25-,26+,27+,29-/m1/s1
InChIKeyQBDOETPOMNOKME-QNHQPVAVSA-N
MW458.80 g/mol
LogP8.61
Rot. Bonds9

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

[(1R,3aR,4S,7aR)-7a-methyl-1-(5-phenylmethoxyhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 174105652) has the molecular formula C29H50O2Si and a molecular weight of 458.80 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-7a-methyl-1-(5-phenylmethoxyhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-7a-methyl-1-(5-phenylmethoxyhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID174105652
Molecular FormulaC29H50O2Si
Molecular Weight458.80 g/mol
Exact Mass458.36
IUPAC Name[(1R,3aR,4S,7aR)-7a-methyl-1-(5-phenylmethoxyhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(CCC(C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)OCc1ccccc1
InChIInChI=1S/C29H50O2Si/c1-22(16-17-23(2)30-21-24-13-10-9-11-14-24)25-18-19-26-27(15-12-20-29(25,26)6)31-32(7,8)28(3,4)5/h9-11,13-14,22-23,25-27H,12,15-21H2,1-8H3/t22?,23?,25-,26+,27+,29-/m1/s1
InChIKeyQBDOETPOMNOKME-QNHQPVAVSA-N
XLogP8.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.80
LogP ≤ 58.61
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 [(1R,3aR,4S,7aR)-7a-methyl-1-(5-phenylmethoxyhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3aR,4S,7aR)-7a-methyl-1-(5-phenylmethoxyhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 174105652) is [(1R,3aR,4S,7aR)-7a-methyl-1-(5-phenylmethoxyhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,3aR,4S,7aR)-7a-methyl-1-(5-phenylmethoxyhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3aR,4S,7aR)-7a-methyl-1-(5-phenylmethoxyhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is CC(CCC(C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)OCc1ccccc1.
What is the InChIKey of [(1R,3aR,4S,7aR)-7a-methyl-1-(5-phenylmethoxyhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is QBDOETPOMNOKME-QNHQPVAVSA-N. The full InChI is InChI=1S/C29H50O2Si/c1-22(16-17-23(2)30-21-24-13-10-9-11-14-24)25-18-19-26-27(15-12-20-29(25,26)6)31-32(7,8)28(3,4)5/h9-11,13-14,22-23,25-27H,12,15-21H2,1-8H3/t22?,23?,25-,26+,27+,29-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-7a-methyl-1-(5-phenylmethoxyhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
[(1R,3aR,4S,7aR)-7a-methyl-1-(5-phenylmethoxyhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 458.80 g/mol, XLogP of 8.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-7a-methyl-1-(5-phenylmethoxyhexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 174105652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).