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

C33H60O4SSi2 — CID 11422111

IUPAC[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(CCC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)O[Si](C)(C)C
InChIInChI=1S/C33H60O4SSi2/c1-31(2,3)40(10,11)36-30-20-16-24-33(6)28(21-22-29(30)33)26(17-15-23-32(4,5)37-39(7,8)9)25-38(34,35)27-18-13-12-14-19-27/h12-14,18-19,26,28-30H,15-17,20-25H2,1-11H3/t26-,28-,29+,30+,33-/m1/s1
InChIKeyJIXAYOIAYLBRFR-ZDLDFDPLSA-N
MW609.08 g/mol
LogP9.48
Rot. Bonds12

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

[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11422111) has the molecular formula C33H60O4SSi2 and a molecular weight of 609.08 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11422111
Molecular FormulaC33H60O4SSi2
Molecular Weight609.08 g/mol
Exact Mass608.38
IUPAC Name[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(CCC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)O[Si](C)(C)C
InChIInChI=1S/C33H60O4SSi2/c1-31(2,3)40(10,11)36-30-20-16-24-33(6)28(21-22-29(30)33)26(17-15-23-32(4,5)37-39(7,8)9)25-38(34,35)27-18-13-12-14-19-27/h12-14,18-19,26,28-30H,15-17,20-25H2,1-11H3/t26-,28-,29+,30+,33-/m1/s1
InChIKeyJIXAYOIAYLBRFR-ZDLDFDPLSA-N
XLogP9.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-[(2S)-1-(benzenesulfonyl)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 11422111) is [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-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)-1-[(2S)-1-(benzenesulfonyl)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is CC(C)(CCC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C)O[Si](C)(C)C.
What is the InChIKey of [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is JIXAYOIAYLBRFR-ZDLDFDPLSA-N. The full InChI is InChI=1S/C33H60O4SSi2/c1-31(2,3)40(10,11)36-30-20-16-24-33(6)28(21-22-29(30)33)26(17-15-23-32(4,5)37-39(7,8)9)25-38(34,35)27-18-13-12-14-19-27/h12-14,18-19,26,28-30H,15-17,20-25H2,1-11H3/t26-,28-,29+,30+,33-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
[(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 609.08 g/mol, XLogP of 9.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-1-[(2S)-1-(benzenesulfonyl)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11422111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).