(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol

C35H37BO5 — CID 72735742

IUPAC(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1OB(/C=C/C(C)(C)O)O[C@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H37BO5/c1-33(2,37)25-26-36-40-31(34(38-3,27-17-9-5-10-18-27)28-19-11-6-12-20-28)32(41-36)35(39-4,29-21-13-7-14-22-29)30-23-15-8-16-24-30/h5-26,31-32,37H,1-4H3/b26-25+/t31-,32-/m1/s1
InChIKeyGYDWYZNJDFPCTL-YWIXOXCVSA-N
MW548.49 g/mol
LogP6.31
Rot. Bonds10

About (E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol

(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol (PubChem CID 72735742) has the molecular formula C35H37BO5 and a molecular weight of 548.49 g/mol. Its IUPAC name is (E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol
PubChem CID72735742
Molecular FormulaC35H37BO5
Molecular Weight548.49 g/mol
Exact Mass548.27
IUPAC Name(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1OB(/C=C/C(C)(C)O)O[C@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H37BO5/c1-33(2,37)25-26-36-40-31(34(38-3,27-17-9-5-10-18-27)28-19-11-6-12-20-28)32(41-36)35(39-4,29-21-13-7-14-22-29)30-23-15-8-16-24-30/h5-26,31-32,37H,1-4H3/b26-25+/t31-,32-/m1/s1
InChIKeyGYDWYZNJDFPCTL-YWIXOXCVSA-N
XLogP6.31
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol 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 (E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol?
The IUPAC name of (E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol (CID 72735742) is (E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol.
What is the SMILES notation for (E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol?
The canonical SMILES for (E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol is COC(c1ccccc1)(c1ccccc1)[C@@H]1OB(/C=C/C(C)(C)O)O[C@H]1C(OC)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol?
The InChIKey is GYDWYZNJDFPCTL-YWIXOXCVSA-N. The full InChI is InChI=1S/C35H37BO5/c1-33(2,37)25-26-36-40-31(34(38-3,27-17-9-5-10-18-27)28-19-11-6-12-20-28)32(41-36)35(39-4,29-21-13-7-14-22-29)30-23-15-8-16-24-30/h5-26,31-32,37H,1-4H3/b26-25+/t31-,32-/m1/s1.
What are the key properties of (E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol?
(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol has a molecular weight of 548.49 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 72735742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).