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

C45H70O4Si2 — CID 14780820

IUPAC[(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane
SMILESCC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)[C@H]2[C@@H](O[Si](CC)(CC)CC)C1
InChIInChI=1S/C45H70O4Si2/c1-11-35-31-36-26-25-34(5)41(43(36)42(32-35)49-50(12-2,13-3)14-4)28-27-37-33-38(48-45(9,10)47-37)29-30-46-51(44(6,7)8,39-21-17-15-18-22-39)40-23-19-16-20-24-40/h15-26,31,34-35,37-38,41-43H,11-14,27-30,32-33H2,1-10H3/t34-,35-,37+,38-,41-,42-,43-/m0/s1
InChIKeyCBTBQBFHHOPLJQ-UBGXXNACSA-N
MW731.22 g/mol
LogP10.83
Rot. Bonds15

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

[(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane (PubChem CID 14780820) has the molecular formula C45H70O4Si2 and a molecular weight of 731.22 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane
PubChem CID14780820
Molecular FormulaC45H70O4Si2
Molecular Weight731.22 g/mol
Exact Mass730.48
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane
SMILESCC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)[C@H]2[C@@H](O[Si](CC)(CC)CC)C1
InChIInChI=1S/C45H70O4Si2/c1-11-35-31-36-26-25-34(5)41(43(36)42(32-35)49-50(12-2,13-3)14-4)28-27-37-33-38(48-45(9,10)47-37)29-30-46-51(44(6,7)8,39-21-17-15-18-22-39)40-23-19-16-20-24-40/h15-26,31,34-35,37-38,41-43H,11-14,27-30,32-33H2,1-10H3/t34-,35-,37+,38-,41-,42-,43-/m0/s1
InChIKeyCBTBQBFHHOPLJQ-UBGXXNACSA-N
XLogP10.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.22
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal
CID 135049679
(4S)-4-[(1S,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-trimethylsilyloxybutanal
CID 177465524
methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate
CID 10258677
(1R)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 11735255
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
tert-butyl-[2-[(4S,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 10949899
(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylbutan-1-ol
CID 42600017
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
(3R,5S)-1-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-7-[tert-butyl(diphenyl)silyl]oxyheptane-3,5-diol
CID 10347495
(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-2,2-dimethyl-6-propyl-1,3-dioxan-4-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 59033091
2-[(1S,2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]acetaldehyde
CID 11193027
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane (CID 14780820) is [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane is CC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC(C)(C)O3)[C@H]2[C@@H](O[Si](CC)(CC)CC)C1.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane?
The InChIKey is CBTBQBFHHOPLJQ-UBGXXNACSA-N. The full InChI is InChI=1S/C45H70O4Si2/c1-11-35-31-36-26-25-34(5)41(43(36)42(32-35)49-50(12-2,13-3)14-4)28-27-37-33-38(48-45(9,10)47-37)29-30-46-51(44(6,7)8,39-21-17-15-18-22-39)40-23-19-16-20-24-40/h15-26,31,34-35,37-38,41-43H,11-14,27-30,32-33H2,1-10H3/t34-,35-,37+,38-,41-,42-,43-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane?
[(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane has a molecular weight of 731.22 g/mol, XLogP of 10.83, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane is sourced from PubChem (CID 14780820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).