(2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C34H44BBrO10 — CID 159032703

IUPAC(2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CCOCC2)OC1(C)C.O=C(O)[C@H](O)Cc1ccc(Br)cc1.O=C(O)[C@H](O)Cc1ccc(C2=CCOCC2)cc1
InChIInChI=1S/C14H16O4.C11H19BO3.C9H9BrO3/c15-13(14(16)17)9-10-1-3-11(4-2-10)12-5-7-18-8-6-12;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,13,15H,6-9H2,(H,16,17);5H,6-8H2,1-4H3;1-4,8,11H,5H2,(H,12,13)/t13-;;8-/m1.1/s1
InChIKeyJVBOYIGMUJFCCF-NDTKUXLKSA-N
MW703.43 g/mol
LogP4.88
Rot. Bonds8

About (2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

(2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159032703) has the molecular formula C34H44BBrO10 and a molecular weight of 703.43 g/mol. Its IUPAC name is (2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID159032703
Molecular FormulaC34H44BBrO10
Molecular Weight703.43 g/mol
Exact Mass702.22
IUPAC Name(2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CCOCC2)OC1(C)C.O=C(O)[C@H](O)Cc1ccc(Br)cc1.O=C(O)[C@H](O)Cc1ccc(C2=CCOCC2)cc1
InChIInChI=1S/C14H16O4.C11H19BO3.C9H9BrO3/c15-13(14(16)17)9-10-1-3-11(4-2-10)12-5-7-18-8-6-12;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,13,15H,6-9H2,(H,16,17);5H,6-8H2,1-4H3;1-4,8,11H,5H2,(H,12,13)/t13-;;8-/m1.1/s1
InChIKeyJVBOYIGMUJFCCF-NDTKUXLKSA-N
XLogP4.88
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.43
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of (2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159032703) is (2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for (2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for (2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CCOCC2)OC1(C)C.O=C(O)[C@H](O)Cc1ccc(Br)cc1.O=C(O)[C@H](O)Cc1ccc(C2=CCOCC2)cc1.
What is the InChIKey of (2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JVBOYIGMUJFCCF-NDTKUXLKSA-N. The full InChI is InChI=1S/C14H16O4.C11H19BO3.C9H9BrO3/c15-13(14(16)17)9-10-1-3-11(4-2-10)12-5-7-18-8-6-12;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,13,15H,6-9H2,(H,16,17);5H,6-8H2,1-4H3;1-4,8,11H,5H2,(H,12,13)/t13-;;8-/m1.1/s1.
What are the key properties of (2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
(2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 703.43 g/mol, XLogP of 4.88, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-bromophenyl)-2-hydroxypropanoic acid;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159032703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).