[(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

C26H43BrO3Si — CID 102028920

IUPAC[(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
SMILESC=C1CC[C@@]2(COCCOC)C(=CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]23)C=C1Br
InChIInChI=1S/C26H43BrO3Si/c1-19-11-14-26(18-29-16-15-28-6)20(17-21(19)27)12-13-25(5)22(26)9-10-23(25)30-31(7,8)24(2,3)4/h12,17,22-23H,1,9-11,13-16,18H2,2-8H3/t22-,23+,25+,26-/m1/s1
InChIKeyRCHJQSREYSTOEF-MFYWSIJSSA-N
MW511.62 g/mol
LogP7.40
Rot. Bonds7

About [(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

[(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 (PubChem CID 102028920) has the molecular formula C26H43BrO3Si and a molecular weight of 511.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102028920
Molecular FormulaC26H43BrO3Si
Molecular Weight511.62 g/mol
Exact Mass510.22
IUPAC Name[(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
SMILESC=C1CC[C@@]2(COCCOC)C(=CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]23)C=C1Br
InChIInChI=1S/C26H43BrO3Si/c1-19-11-14-26(18-29-16-15-28-6)20(17-21(19)27)12-13-25(5)22(26)9-10-23(25)30-31(7,8)24(2,3)4/h12,17,22-23H,1,9-11,13-16,18H2,2-8H3/t22-,23+,25+,26-/m1/s1
InChIKeyRCHJQSREYSTOEF-MFYWSIJSSA-N
XLogP7.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 57.40
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'}

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CC[C@@]2(COCCOC)C(=CC[C@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]23)C=C1Br.
What is the InChIKey of [(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?
The InChIKey is RCHJQSREYSTOEF-MFYWSIJSSA-N. The full InChI is InChI=1S/C26H43BrO3Si/c1-19-11-14-26(18-29-16-15-28-6)20(17-21(19)27)12-13-25(5)22(26)9-10-23(25)30-31(7,8)24(2,3)4/h12,17,22-23H,1,9-11,13-16,18H2,2-8H3/t22-,23+,25+,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 511.62 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102028920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).