(1S,2S)-1-(2-bromocyclohexen-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol

C13H21BrO2Si — CID 101255976

IUPAC(1S,2S)-1-(2-bromocyclohexen-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol
SMILESC[Si](C)(C)C#C[C@H](O)[C@@H](O)C1=C(Br)CCCC1
InChIInChI=1S/C13H21BrO2Si/c1-17(2,3)9-8-12(15)13(16)10-6-4-5-7-11(10)14/h12-13,15-16H,4-7H2,1-3H3/t12-,13-/m0/s1
InChIKeyPWPHZFJBHOHJKU-STQMWFEESA-N
MW317.30 g/mol
LogP2.81
Rot. Bonds2

About (1S,2S)-1-(2-bromocyclohexen-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol

(1S,2S)-1-(2-bromocyclohexen-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol (PubChem CID 101255976) has the molecular formula C13H21BrO2Si and a molecular weight of 317.30 g/mol. Its IUPAC name is (1S,2S)-1-(2-bromocyclohexen-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-1-(2-bromocyclohexen-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol
PubChem CID101255976
Molecular FormulaC13H21BrO2Si
Molecular Weight317.30 g/mol
Exact Mass316.05
IUPAC Name(1S,2S)-1-(2-bromocyclohexen-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol
SMILESC[Si](C)(C)C#C[C@H](O)[C@@H](O)C1=C(Br)CCCC1
InChIInChI=1S/C13H21BrO2Si/c1-17(2,3)9-8-12(15)13(16)10-6-4-5-7-11(10)14/h12-13,15-16H,4-7H2,1-3H3/t12-,13-/m0/s1
InChIKeyPWPHZFJBHOHJKU-STQMWFEESA-N
XLogP2.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(2-bromocyclohexen-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol?
The IUPAC name of (1S,2S)-1-(2-bromocyclohexen-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol (CID 101255976) is (1S,2S)-1-(2-bromocyclohexen-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol.
What is the SMILES notation for (1S,2S)-1-(2-bromocyclohexen-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol?
The canonical SMILES for (1S,2S)-1-(2-bromocyclohexen-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol is C[Si](C)(C)C#C[C@H](O)[C@@H](O)C1=C(Br)CCCC1.
What is the InChIKey of (1S,2S)-1-(2-bromocyclohexen-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol?
The InChIKey is PWPHZFJBHOHJKU-STQMWFEESA-N. The full InChI is InChI=1S/C13H21BrO2Si/c1-17(2,3)9-8-12(15)13(16)10-6-4-5-7-11(10)14/h12-13,15-16H,4-7H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (1S,2S)-1-(2-bromocyclohexen-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol?
(1S,2S)-1-(2-bromocyclohexen-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol has a molecular weight of 317.30 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(2-bromocyclohexen-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol is sourced from PubChem (CID 101255976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).