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

C14H23BrO2Si — CID 101255975

IUPAC(1R,2S)-1-(2-bromocyclohepten-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol
SMILESC[Si](C)(C)C#C[C@H](O)[C@H](O)C1=C(Br)CCCCC1
InChIInChI=1S/C14H23BrO2Si/c1-18(2,3)10-9-13(16)14(17)11-7-5-4-6-8-12(11)15/h13-14,16-17H,4-8H2,1-3H3/t13-,14+/m0/s1
InChIKeyRWYHZOIEBTXQKG-UONOGXRCSA-N
MW331.33 g/mol
LogP3.20
Rot. Bonds2

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

(1R,2S)-1-(2-bromocyclohepten-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol (PubChem CID 101255975) has the molecular formula C14H23BrO2Si and a molecular weight of 331.33 g/mol. Its IUPAC name is (1R,2S)-1-(2-bromocyclohepten-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-1-(2-bromocyclohepten-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol
PubChem CID101255975
Molecular FormulaC14H23BrO2Si
Molecular Weight331.33 g/mol
Exact Mass330.07
IUPAC Name(1R,2S)-1-(2-bromocyclohepten-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol
SMILESC[Si](C)(C)C#C[C@H](O)[C@H](O)C1=C(Br)CCCCC1
InChIInChI=1S/C14H23BrO2Si/c1-18(2,3)10-9-13(16)14(17)11-7-5-4-6-8-12(11)15/h13-14,16-17H,4-8H2,1-3H3/t13-,14+/m0/s1
InChIKeyRWYHZOIEBTXQKG-UONOGXRCSA-N
XLogP3.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.20
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 (1R,2S)-1-(2-bromocyclohepten-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol?
The IUPAC name of (1R,2S)-1-(2-bromocyclohepten-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol (CID 101255975) is (1R,2S)-1-(2-bromocyclohepten-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol.
What is the SMILES notation for (1R,2S)-1-(2-bromocyclohepten-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol?
The canonical SMILES for (1R,2S)-1-(2-bromocyclohepten-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)CCCCC1.
What is the InChIKey of (1R,2S)-1-(2-bromocyclohepten-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol?
The InChIKey is RWYHZOIEBTXQKG-UONOGXRCSA-N. The full InChI is InChI=1S/C14H23BrO2Si/c1-18(2,3)10-9-13(16)14(17)11-7-5-4-6-8-12(11)15/h13-14,16-17H,4-8H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (1R,2S)-1-(2-bromocyclohepten-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol?
(1R,2S)-1-(2-bromocyclohepten-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol has a molecular weight of 331.33 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(2-bromocyclohepten-1-yl)-4-trimethylsilylbut-3-yne-1,2-diol is sourced from PubChem (CID 101255975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).