[(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane

C21H34BrNO4Si — CID 10838174

IUPAC[(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane
SMILESCOc1ccc([C@H]2CC3(CC[C@@H]2O[Si](C)(C)C(C)(C)C)OCCO3)c(CBr)n1
InChIInChI=1S/C21H34BrNO4Si/c1-20(2,3)28(5,6)27-18-9-10-21(25-11-12-26-21)13-16(18)15-7-8-19(24-4)23-17(15)14-22/h7-8,16,18H,9-14H2,1-6H3/t16-,18+/m1/s1
InChIKeyFQUPGAUCIOXNKD-AEFFLSMTSA-N
MW472.50 g/mol
LogP5.39
Rot. Bonds5

About [(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane

[(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10838174) has the molecular formula C21H34BrNO4Si and a molecular weight of 472.50 g/mol. Its IUPAC name is [(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10838174
Molecular FormulaC21H34BrNO4Si
Molecular Weight472.50 g/mol
Exact Mass471.14
IUPAC Name[(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane
SMILESCOc1ccc([C@H]2CC3(CC[C@@H]2O[Si](C)(C)C(C)(C)C)OCCO3)c(CBr)n1
InChIInChI=1S/C21H34BrNO4Si/c1-20(2,3)28(5,6)27-18-9-10-21(25-11-12-26-21)13-16(18)15-7-8-19(24-4)23-17(15)14-22/h7-8,16,18H,9-14H2,1-6H3/t16-,18+/m1/s1
InChIKeyFQUPGAUCIOXNKD-AEFFLSMTSA-N
XLogP5.39
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-7-yl]-3-(methoxymethoxy)-2-(methoxymethoxymethyl)propan-1-amine
CID 11784518
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
2'-methoxy-8'-propylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]
CID 15336556
(1'R,7'R,10'R)-10'-[tert-butyl(dimethyl)silyl]oxy-4'-deuterio-7'-methylspiro[1,3-dioxolane-2,6'-bicyclo[5.3.1]undecane]-2'-one
CID 102240430
tert-butyl-[[3-(4-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]oxy]-dimethylsilane
CID 11079394
tert-butyl-[(1S,2S,3S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-2-[2-[(8S)-8-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]ethyl]cyclohexyl]oxy-dimethylsilane
CID 11180140
(3a,4-dimethyl-1,2,3,6,7,7a-hexahydroinden-1-yl)oxy-tert-butyl-dimethylsilane
CID 75218881
(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one
CID 177438963
[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-3-pyridinyl]boronic acid
CID 140786801
7,8-ditert-butyl-1,4-dioxaspiro[4.5]decane
CID 20747800
(1R,6S,7S,8S,9S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(4-methoxyphenyl)methyl]-5-azatricyclo[6.3.1.01,5]dodecan-4-one
CID 71523770
(7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 134855082

Frequently Asked Questions

What is the IUPAC name of [(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane (CID 10838174) is [(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane is COc1ccc([C@H]2CC3(CC[C@@H]2O[Si](C)(C)C(C)(C)C)OCCO3)c(CBr)n1.
What is the InChIKey of [(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is FQUPGAUCIOXNKD-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H34BrNO4Si/c1-20(2,3)28(5,6)27-18-9-10-21(25-11-12-26-21)13-16(18)15-7-8-19(24-4)23-17(15)14-22/h7-8,16,18H,9-14H2,1-6H3/t16-,18+/m1/s1.
What are the key properties of [(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane?
[(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 472.50 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8S)-7-[2-(bromomethyl)-6-methoxy-3-pyridinyl]-1,4-dioxaspiro[4.5]decan-8-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10838174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).