tert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane

C20H38BClO3Si — CID 132586884

IUPACtert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cl)CCCO[Si](C)(C)C(C)(C)C)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C20H38BClO3Si/c1-18(2,3)26(7,8)23-11-9-10-17(22)21-24-16-13-14-12-15(19(14,4)5)20(16,6)25-21/h14-17H,9-13H2,1-8H3/t14-,15-,16+,17+,20-/m0/s1
InChIKeyJFVPBGFDVMMYCU-WNSDDWSPSA-N
MW400.87 g/mol
LogP5.66
Rot. Bonds6

About tert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane

tert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane (PubChem CID 132586884) has the molecular formula C20H38BClO3Si and a molecular weight of 400.87 g/mol. Its IUPAC name is tert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane
PubChem CID132586884
Molecular FormulaC20H38BClO3Si
Molecular Weight400.87 g/mol
Exact Mass400.24
IUPAC Nametert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cl)CCCO[Si](C)(C)C(C)(C)C)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C20H38BClO3Si/c1-18(2,3)26(7,8)23-11-9-10-17(22)21-24-16-13-14-12-15(19(14,4)5)20(16,6)25-21/h14-17H,9-13H2,1-8H3/t14-,15-,16+,17+,20-/m0/s1
InChIKeyJFVPBGFDVMMYCU-WNSDDWSPSA-N
XLogP5.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane with MolForge

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Related Compounds

tert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate
CID 153431387
4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 158243683
(1S,2S,6R,8S)-4-[(1S)-1-chloro-2,2-dideuterio-3-methylbutyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 153426248
(2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 59041458
(1R)-4-bromo-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)butan-1-amine
CID 10480015
[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanediamine
CID 149128780
5-bromo-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine
CID 170836305
(1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 90165197
1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 59093007
(1R,2R)-2-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine
CID 91667149
(1S)-2-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 59041462
3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid
CID 175710141

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane (CID 132586884) is tert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane is CC1(C)[C@@H]2C[C@H]3OB([C@H](Cl)CCCO[Si](C)(C)C(C)(C)C)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of tert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane?
The InChIKey is JFVPBGFDVMMYCU-WNSDDWSPSA-N. The full InChI is InChI=1S/C20H38BClO3Si/c1-18(2,3)26(7,8)23-11-9-10-17(22)21-24-16-13-14-12-15(19(14,4)5)20(16,6)25-21/h14-17H,9-13H2,1-8H3/t14-,15-,16+,17+,20-/m0/s1.
What are the key properties of tert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane?
tert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane has a molecular weight of 400.87 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane is sourced from PubChem (CID 132586884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).