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

C36H37BO5 — CID 10769209

IUPAC(E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@H]2C[C@H]2/C=C/CO)O[C@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H37BO5/c1-39-35(28-17-7-3-8-18-28,29-19-9-4-10-20-29)33-34(42-37(41-33)32-26-27(32)16-15-25-38)36(40-2,30-21-11-5-12-22-30)31-23-13-6-14-24-31/h3-24,27,32-34,38H,25-26H2,1-2H3/b16-15+/t27-,32+,33-,34-/m1/s1
InChIKeyDXIMPWCGTKBQMA-OPTHFPJUSA-N
MW560.50 g/mol
LogP6.38
Rot. Bonds11

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

(E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol (PubChem CID 10769209) has the molecular formula C36H37BO5 and a molecular weight of 560.50 g/mol. Its IUPAC name is (E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol
PubChem CID10769209
Molecular FormulaC36H37BO5
Molecular Weight560.50 g/mol
Exact Mass560.27
IUPAC Name(E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@H]2C[C@H]2/C=C/CO)O[C@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H37BO5/c1-39-35(28-17-7-3-8-18-28,29-19-9-4-10-20-29)33-34(42-37(41-33)32-26-27(32)16-15-25-38)36(40-2,30-21-11-5-12-22-30)31-23-13-6-14-24-31/h3-24,27,32-34,38H,25-26H2,1-2H3/b16-15+/t27-,32+,33-,34-/m1/s1
InChIKeyDXIMPWCGTKBQMA-OPTHFPJUSA-N
XLogP6.38
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methanol
CID 10530352
(4R,5R)-2-[(1S,2S)-2-iodocyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
CID 101481542
(4R,5R)-2-[(1R,2R)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
CID 15831226
(4R,5R)-2-[(1R,2S)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
CID 10816696
[(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methoxy-tert-butyl-dimethylsilane
CID 10651828
(4S,5S)-2-[(1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
CID 10507855
trans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine
CID 44606566
tert-butyl (4R)-4-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101336091
(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol
CID 72735742
(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(3S)-pent-1-en-3-yl]-1,3,2-dioxaborolane
CID 11627938
(4S,5S)-2-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
CID 10555395
2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]prop-2-enoxy-tert-butyl-dimethylsilane
CID 134903834

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol (CID 10769209) is (E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol is COC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@H]2C[C@H]2/C=C/CO)O[C@H]1C(OC)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol?
The InChIKey is DXIMPWCGTKBQMA-OPTHFPJUSA-N. The full InChI is InChI=1S/C36H37BO5/c1-39-35(28-17-7-3-8-18-28,29-19-9-4-10-20-29)33-34(42-37(41-33)32-26-27(32)16-15-25-38)36(40-2,30-21-11-5-12-22-30)31-23-13-6-14-24-31/h3-24,27,32-34,38H,25-26H2,1-2H3/b16-15+/t27-,32+,33-,34-/m1/s1.
What are the key properties of (E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol?
(E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol has a molecular weight of 560.50 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol is sourced from PubChem (CID 10769209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).