[(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane

C28H52O3Si2 — CID 102028916

IUPAC[(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCCOC[C@]12CCC(C[Si](C)(C)C)=CC1=CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]21
InChIInChI=1S/C28H52O3Si2/c1-26(2,3)33(9,10)31-25-12-11-24-27(25,4)15-14-23-19-22(20-32(6,7)8)13-16-28(23,24)21-30-18-17-29-5/h14,19,24-25H,11-13,15-18,20-21H2,1-10H3/t24-,25+,27+,28-/m1/s1
InChIKeyRCXFZCOVBPLLHP-JWNHKAHSSA-N
MW492.89 g/mol
LogP7.83
Rot. Bonds9

About [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane

[(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 102028916) has the molecular formula C28H52O3Si2 and a molecular weight of 492.89 g/mol. Its IUPAC name is [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID102028916
Molecular FormulaC28H52O3Si2
Molecular Weight492.89 g/mol
Exact Mass492.35
IUPAC Name[(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCOCCOC[C@]12CCC(C[Si](C)(C)C)=CC1=CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]21
InChIInChI=1S/C28H52O3Si2/c1-26(2,3)33(9,10)31-25-12-11-24-27(25,4)15-14-23-19-22(20-32(6,7)8)13-16-28(23,24)21-30-18-17-29-5/h14,19,24-25H,11-13,15-18,20-21H2,1-10H3/t24-,25+,27+,28-/m1/s1
InChIKeyRCXFZCOVBPLLHP-JWNHKAHSSA-N
XLogP7.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.89
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

tert-Butyldimethyl(((1S,3aR,7aS)-7a-methyl-5-((triethylsilyl)oxy)-4-vinyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-yl)oxy)silane
CID 46238476
[(3S,3aS,9aS,9bR)-9a-(2-methoxyethoxymethoxy)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
CID 134840579
[(3S,3aS,8S,9aS,9bS)-3a,7-dimethyl-8-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
CID 58379445
[(3S,3aS,8S,9bS)-3a,7-dimethyl-8-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
CID 173578500
[(3S,3aS,8S,9aS,9bS)-3a-methyl-8-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
CID 173614612
[(3aR,7aS)-4-ethenyl-5-methoxy-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane
CID 173725767
tert-butyl-[[(1R,3S,5S,6S,9S,10R)-3,6-dimethyl-10-[(2-methylpropan-2-yl)oxy]-5-tricyclo[6.2.1.03,9]undec-8(11)-enyl]oxy]-dimethylsilane
CID 11068900
[(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,6,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
CID 53243989
[(3S,3aS,9bS)-7-methoxy-3a-methyl-1,2,3,4,5,8,9,9b-octahydrocyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
CID 53243990
[(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-[[methyl-di(propan-2-yloxy)silyl]methyl]-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane
CID 102028917
[(3S,3aS,10aS,10bS)-7-bromo-10a-(2-methoxyethoxymethyl)-3a-methyl-8-methylidene-2,3,4,9,10,10b-hexahydro-1H-cyclohepta[e]inden-3-yl]oxy-tert-butyl-dimethylsilane
CID 102028920
tert-butyl-dimethyl-[[(1S,2R,5S,6S,12S)-6,11,12-trimethyl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-8,10-dien-5-yl]oxy]silane
CID 102481706

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane (CID 102028916) is [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane is COCCOC[C@]12CCC(C[Si](C)(C)C)=CC1=CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]21.
What is the InChIKey of [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is RCXFZCOVBPLLHP-JWNHKAHSSA-N. The full InChI is InChI=1S/C28H52O3Si2/c1-26(2,3)33(9,10)31-25-12-11-24-27(25,4)15-14-23-19-22(20-32(6,7)8)13-16-28(23,24)21-30-18-17-29-5/h14,19,24-25H,11-13,15-18,20-21H2,1-10H3/t24-,25+,27+,28-/m1/s1.
What are the key properties of [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane?
[(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 492.89 g/mol, XLogP of 7.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,9aS,9bS)-9a-(2-methoxyethoxymethyl)-3a-methyl-7-(trimethylsilylmethyl)-2,3,4,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102028916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).