[(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

C28H52O4Si2 — CID 134840579

IUPAC[(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
SMILESCOCCOCO[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]12
InChIInChI=1S/C28H52O4Si2/c1-26(2,3)34(9,10)32-25-12-11-24-27(25,4)15-14-23-19-22(20-33(6,7)8)13-16-28(23,24)31-21-30-18-17-29-5/h14,19,24-25H,11-13,15-18,20-21H2,1-10H3/t24-,25+,27+,28-/m1/s1
InChIKeyVPECAMJOIIYINQ-JWNHKAHSSA-N
MW508.89 g/mol
LogP7.56
Rot. Bonds10

About [(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

[(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 (PubChem CID 134840579) has the molecular formula C28H52O4Si2 and a molecular weight of 508.89 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134840579
Molecular FormulaC28H52O4Si2
Molecular Weight508.89 g/mol
Exact Mass508.34
IUPAC Name[(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
SMILESCOCCOCO[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]12
InChIInChI=1S/C28H52O4Si2/c1-26(2,3)34(9,10)32-25-12-11-24-27(25,4)15-14-23-19-22(20-33(6,7)8)13-16-28(23,24)31-21-30-18-17-29-5/h14,19,24-25H,11-13,15-18,20-21H2,1-10H3/t24-,25+,27+,28-/m1/s1
InChIKeyVPECAMJOIIYINQ-JWNHKAHSSA-N
XLogP7.56
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.89
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCCOCO[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]12.
What is the InChIKey of [(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?
The InChIKey is VPECAMJOIIYINQ-JWNHKAHSSA-N. The full InChI is InChI=1S/C28H52O4Si2/c1-26(2,3)34(9,10)32-25-12-11-24-27(25,4)15-14-23-19-22(20-33(6,7)8)13-16-28(23,24)31-21-30-18-17-29-5/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,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?
[(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 has a molecular weight of 508.89 g/mol, XLogP of 7.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134840579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).