tert-butyl-[[(2R,3S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane

C21H38Br2O3Si — CID 134940742

IUPACtert-butyl-[[(2R,3S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
SMILESCC1CCC2(CC[C@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O2)OC1CC=C(Br)Br
InChIInChI=1S/C21H38Br2O3Si/c1-15-10-12-21(25-17(15)8-9-19(22)23)13-11-16(2)18(26-21)14-24-27(6,7)20(3,4)5/h9,15-18H,8,10-14H2,1-7H3/t15?,16-,17?,18-,21?/m0/s1
InChIKeyYWHNBTUFFLZVAE-PRHYASDXSA-N
MW526.43 g/mol
LogP7.36
Rot. Bonds5

About tert-butyl-[[(2R,3S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane

tert-butyl-[[(2R,3S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane (PubChem CID 134940742) has the molecular formula C21H38Br2O3Si and a molecular weight of 526.43 g/mol. Its IUPAC name is tert-butyl-[[(2R,3S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2R,3S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
PubChem CID134940742
Molecular FormulaC21H38Br2O3Si
Molecular Weight526.43 g/mol
Exact Mass524.10
IUPAC Nametert-butyl-[[(2R,3S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
SMILESCC1CCC2(CC[C@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O2)OC1CC=C(Br)Br
InChIInChI=1S/C21H38Br2O3Si/c1-15-10-12-21(25-17(15)8-9-19(22)23)13-11-16(2)18(26-21)14-24-27(6,7)20(3,4)5/h9,15-18H,8,10-14H2,1-7H3/t15?,16-,17?,18-,21?/m0/s1
InChIKeyYWHNBTUFFLZVAE-PRHYASDXSA-N
XLogP7.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(2R,3S,6S,8R,9S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 24749544
(4S,5S)-5-[(3R)-3-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-2,2,4-trimethyl-3-methylideneoxasilolane
CID 134846315
tert-butyl-[2-[(4S,6S)-2,2-dimethyl-6-[[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]methyl]-1,3-dioxan-4-yl]ethoxy]-dimethylsilane
CID 134850568
(4S,5S)-5-[(3R)-3-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-2,2,4-trimethyl-3-methylideneoxasilolane
CID 10528060
tert-butyl-dimethyl-[[(2R,3S,6R,8R,10S)-3-methyl-2-propan-2-yl-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-yl]oxy]silane
CID 10786170
tert-butyl-[[(2R,3S,6R,8R,9S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane
CID 101452087
tert-butyl-[(4S,5R,6R,7R)-1,1-dibromo-7-[(4R,5R,6S)-6-ethyl-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-(methoxymethoxy)-5-methyloct-1-en-4-yl]oxy-dimethylsilane
CID 101542030
[(1R)-3-bromo-1-[(2S,4R,6S,8S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-ethenyl-2-methyl-8-prop-2-enyl-1,3,7-trioxaspiro[5.5]undecan-4-yl]propoxy]-tert-butyl-dimethylsilane
CID 177417479

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2R,3S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(2R,3S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane (CID 134940742) is tert-butyl-[[(2R,3S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(2R,3S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(2R,3S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane is CC1CCC2(CC[C@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)O2)OC1CC=C(Br)Br.
What is the InChIKey of tert-butyl-[[(2R,3S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane?
The InChIKey is YWHNBTUFFLZVAE-PRHYASDXSA-N. The full InChI is InChI=1S/C21H38Br2O3Si/c1-15-10-12-21(25-17(15)8-9-19(22)23)13-11-16(2)18(26-21)14-24-27(6,7)20(3,4)5/h9,15-18H,8,10-14H2,1-7H3/t15?,16-,17?,18-,21?/m0/s1.
What are the key properties of tert-butyl-[[(2R,3S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane?
tert-butyl-[[(2R,3S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane has a molecular weight of 526.43 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2R,3S)-8-(3,3-dibromoprop-2-enyl)-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 134940742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).