4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol

C26H34BBrO4 — CID 161483252

IUPAC4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESCC1(C)OB(c2ccc(O)c3c2CCCC3)OC1(C)C.Oc1ccc(Br)c2c1CCCC2
InChIInChI=1S/C16H23BO3.C10H11BrO/c1-15(2)16(3,4)20-17(19-15)13-9-10-14(18)12-8-6-5-7-11(12)13;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h9-10,18H,5-8H2,1-4H3;5-6,12H,1-4H2
InChIKeyWEQHMIQOFUBWFZ-UHFFFAOYSA-N
MW501.27 g/mol
LogP5.60
Rot. Bonds1

About 4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol

4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol (PubChem CID 161483252) has the molecular formula C26H34BBrO4 and a molecular weight of 501.27 g/mol. Its IUPAC name is 4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol
PubChem CID161483252
Molecular FormulaC26H34BBrO4
Molecular Weight501.27 g/mol
Exact Mass500.17
IUPAC Name4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESCC1(C)OB(c2ccc(O)c3c2CCCC3)OC1(C)C.Oc1ccc(Br)c2c1CCCC2
InChIInChI=1S/C16H23BO3.C10H11BrO/c1-15(2)16(3,4)20-17(19-15)13-9-10-14(18)12-8-6-5-7-11(12)13;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h9-10,18H,5-8H2,1-4H3;5-6,12H,1-4H2
InChIKeyWEQHMIQOFUBWFZ-UHFFFAOYSA-N
XLogP5.60
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.27
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol with MolForge

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Related Compounds

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-ol
CID 166152937
5-bromo-2,3-dihydro-1H-inden-4-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-amine
CID 159106967
2,3-dichloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 90189279
2-(2,4-dibromo-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71258040
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 131530179
4-bromo-2,2-dimethyl-3H-1-benzofuran-7-ol
CID 67968906
2-(2-bromo-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102128663
4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane
CID 90054085
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734650
2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915525
2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131590787
2-(2-bromo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135057850

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol?
The IUPAC name of 4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol (CID 161483252) is 4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol.
What is the SMILES notation for 4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol?
The canonical SMILES for 4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol is CC1(C)OB(c2ccc(O)c3c2CCCC3)OC1(C)C.Oc1ccc(Br)c2c1CCCC2.
What is the InChIKey of 4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol?
The InChIKey is WEQHMIQOFUBWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO3.C10H11BrO/c1-15(2)16(3,4)20-17(19-15)13-9-10-14(18)12-8-6-5-7-11(12)13;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h9-10,18H,5-8H2,1-4H3;5-6,12H,1-4H2.
What are the key properties of 4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol?
4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol has a molecular weight of 501.27 g/mol, XLogP of 5.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,6,7,8-tetrahydronaphthalen-1-ol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 161483252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).