(1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol

C37H49BrO6Si — CID 159320121

IUPAC(1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol
SMILESC#Cc1ccc([C@@H](O)CO)cc1.CC(C)[Si](C#Cc1ccc([C@@H](O)CO)cc1)(C(C)C)C(C)C.OC[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C19H30O2Si.C10H10O2.C8H9BrO2/c1-14(2)22(15(3)4,16(5)6)12-11-17-7-9-18(10-8-17)19(21)13-20;1-2-8-3-5-9(6-4-8)10(12)7-11;9-7-3-1-6(2-4-7)8(11)5-10/h7-10,14-16,19-21H,13H2,1-6H3;1,3-6,10-12H,7H2;1-4,8,10-11H,5H2/t19-;10-;8-/m000/s1
InChIKeyLDQQFEOVMFSDNG-CCYMCUEYSA-N
MW697.78 g/mol
LogP6.45
Rot. Bonds9

About (1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol

(1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol (PubChem CID 159320121) has the molecular formula C37H49BrO6Si and a molecular weight of 697.78 g/mol. Its IUPAC name is (1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol
PubChem CID159320121
Molecular FormulaC37H49BrO6Si
Molecular Weight697.78 g/mol
Exact Mass696.25
IUPAC Name(1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol
SMILESC#Cc1ccc([C@@H](O)CO)cc1.CC(C)[Si](C#Cc1ccc([C@@H](O)CO)cc1)(C(C)C)C(C)C.OC[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C19H30O2Si.C10H10O2.C8H9BrO2/c1-14(2)22(15(3)4,16(5)6)12-11-17-7-9-18(10-8-17)19(21)13-20;1-2-8-3-5-9(6-4-8)10(12)7-11;9-7-3-1-6(2-4-7)8(11)5-10/h7-10,14-16,19-21H,13H2,1-6H3;1,3-6,10-12H,7H2;1-4,8,10-11H,5H2/t19-;10-;8-/m000/s1
InChIKeyLDQQFEOVMFSDNG-CCYMCUEYSA-N
XLogP6.45
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.78
LogP ≤ 56.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol?
The IUPAC name of (1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol (CID 159320121) is (1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol is C#Cc1ccc([C@@H](O)CO)cc1.CC(C)[Si](C#Cc1ccc([C@@H](O)CO)cc1)(C(C)C)C(C)C.OC[C@H](O)c1ccc(Br)cc1.
What is the InChIKey of (1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol?
The InChIKey is LDQQFEOVMFSDNG-CCYMCUEYSA-N. The full InChI is InChI=1S/C19H30O2Si.C10H10O2.C8H9BrO2/c1-14(2)22(15(3)4,16(5)6)12-11-17-7-9-18(10-8-17)19(21)13-20;1-2-8-3-5-9(6-4-8)10(12)7-11;9-7-3-1-6(2-4-7)8(11)5-10/h7-10,14-16,19-21H,13H2,1-6H3;1,3-6,10-12H,7H2;1-4,8,10-11H,5H2/t19-;10-;8-/m000/s1.
What are the key properties of (1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol?
(1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol has a molecular weight of 697.78 g/mol, XLogP of 6.45, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol is sourced from PubChem (CID 159320121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).