[(1S,7S,8S,8aR)-8-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane

C43H66O4Si2 — CID 134905292

IUPAC[(1S,7S,8S,8aR)-8-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@H]3CC(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)[C@H]21
InChIInChI=1S/C43H66O4Si2/c1-10-48(11-2,12-3)47-40-25-19-20-34-27-26-33(4)39(41(34)40)29-28-35-32-36(46-43(8,9)45-35)30-31-44-49(42(5,6)7,37-21-15-13-16-22-37)38-23-17-14-18-24-38/h13-18,20-24,26-27,33,35-36,39-41H,10-12,19,25,28-32H2,1-9H3/t33-,35-,36?,39-,40-,41-/m0/s1
InChIKeyOTYNQJZTEFUJNC-ZJTHRHCQSA-N
MW703.17 g/mol
LogP10.19
Rot. Bonds14

About [(1S,7S,8S,8aR)-8-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane

[(1S,7S,8S,8aR)-8-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane (PubChem CID 134905292) has the molecular formula C43H66O4Si2 and a molecular weight of 703.17 g/mol. Its IUPAC name is [(1S,7S,8S,8aR)-8-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(1S,7S,8S,8aR)-8-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane
PubChem CID134905292
Molecular FormulaC43H66O4Si2
Molecular Weight703.17 g/mol
Exact Mass702.45
IUPAC Name[(1S,7S,8S,8aR)-8-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@H]3CC(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)[C@H]21
InChIInChI=1S/C43H66O4Si2/c1-10-48(11-2,12-3)47-40-25-19-20-34-27-26-33(4)39(41(34)40)29-28-35-32-36(46-43(8,9)45-35)30-31-44-49(42(5,6)7,37-21-15-13-16-22-37)38-23-17-14-18-24-38/h13-18,20-24,26-27,33,35-36,39-41H,10-12,19,25,28-32H2,1-9H3/t33-,35-,36?,39-,40-,41-/m0/s1
InChIKeyOTYNQJZTEFUJNC-ZJTHRHCQSA-N
XLogP10.19
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.17
LogP ≤ 510.19
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 [(1S,7S,8S,8aR)-8-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane?
The IUPAC name of [(1S,7S,8S,8aR)-8-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane (CID 134905292) is [(1S,7S,8S,8aR)-8-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane.
What is the SMILES notation for [(1S,7S,8S,8aR)-8-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane?
The canonical SMILES for [(1S,7S,8S,8aR)-8-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@H]3CC(CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)[C@H]21.
What is the InChIKey of [(1S,7S,8S,8aR)-8-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane?
The InChIKey is OTYNQJZTEFUJNC-ZJTHRHCQSA-N. The full InChI is InChI=1S/C43H66O4Si2/c1-10-48(11-2,12-3)47-40-25-19-20-34-27-26-33(4)39(41(34)40)29-28-35-32-36(46-43(8,9)45-35)30-31-44-49(42(5,6)7,37-21-15-13-16-22-37)38-23-17-14-18-24-38/h13-18,20-24,26-27,33,35-36,39-41H,10-12,19,25,28-32H2,1-9H3/t33-,35-,36?,39-,40-,41-/m0/s1.
What are the key properties of [(1S,7S,8S,8aR)-8-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane?
[(1S,7S,8S,8aR)-8-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane has a molecular weight of 703.17 g/mol, XLogP of 10.19, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8S,8aR)-8-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane is sourced from PubChem (CID 134905292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).