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165881-36-7 molecular structure
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(1S,2S,6R,8S)-4-(4-bromobutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decane

ChemBase ID: 71265
Molecular Formular: C14H24BBrO2
Molecular Mass: 315.05416
Monoisotopic Mass: 314.10527241
SMILES and InChIs

SMILES:
[C@@]12([C@@H]3C([C@@H](C3)C[C@H]1OB(O2)CCCCBr)(C)C)C
Canonical SMILES:
BrCCCCB1O[C@H]2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C
InChI:
InChI=1S/C14H24BBrO2/c1-13(2)10-8-11(13)14(3)12(9-10)17-15(18-14)6-4-5-7-16/h10-12H,4-9H2,1-3H3/t10?,11?,12-,14+/m1/s1
InChIKey:
DQGAIMVYOVPBSD-YZVRNYIASA-N

Cite this record

CBID:71265 http://www.chembase.cn/molecule-71265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,6R,8S)-4-(4-bromobutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decane
(1S,2S,6R,8S)-4-(4-bromobutyl)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
(1S,2S,6R,8S)-4-(4-bromobutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
IUPAC Traditional name
(1S,2S,6R,8S)-4-(4-bromobutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0?,?]decane
(1S,2S,6R,8S)-4-(4-bromobutyl)-1,8-dihydrogenio-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
(1S,2S,6R,8S)-4-(4-bromobutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
Synonyms
4-Bromobutaneboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester
(1S,2S,3R,5S)-(+)-2,3-Pinanediol 4-bromobutylboronate
4-Bromobutylboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester
4-溴丁基硼酸 (1S,2S,3R,5S)-(+)-2,3-频哪酯
CAS Number
165881-36-7
MDL Number
MFCD09037500
PubChem SID
162036855
PubChem CID
44784918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44784918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4461  LogD (pH = 7.4) 4.4461 
Log P 4.4461  Molar Refractivity 72.0326 cm3
Polarizability 30.34 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.4960 expand Show data source
Optical Rotation
+18 (c=1 in chloroform) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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