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

C38H43BO5 — CID 135079626

IUPAC(E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol
SMILESCCCCC[C@@H](O)/C=C/B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C38H43BO5/c1-4-5-10-27-34(40)28-29-39-43-35(37(41-2,30-19-11-6-12-20-30)31-21-13-7-14-22-31)36(44-39)38(42-3,32-23-15-8-16-24-32)33-25-17-9-18-26-33/h6-9,11-26,28-29,34-36,40H,4-5,10,27H2,1-3H3/b29-28+/t34-,35-,36-/m1/s1
InChIKeyGAJDUZYDCGQASR-HTBUBDDWSA-N
MW590.57 g/mol
LogP7.48
Rot. Bonds14

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

(E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol (PubChem CID 135079626) has the molecular formula C38H43BO5 and a molecular weight of 590.57 g/mol. Its IUPAC name is (E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol.

Molecular Properties

Compound Name(E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol
PubChem CID135079626
Molecular FormulaC38H43BO5
Molecular Weight590.57 g/mol
Exact Mass590.32
IUPAC Name(E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol
SMILESCCCCC[C@@H](O)/C=C/B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C38H43BO5/c1-4-5-10-27-34(40)28-29-39-43-35(37(41-2,30-19-11-6-12-20-30)31-21-13-7-14-22-31)36(44-39)38(42-3,32-23-15-8-16-24-32)33-25-17-9-18-26-33/h6-9,11-26,28-29,34-36,40H,4-5,10,27H2,1-3H3/b29-28+/t34-,35-,36-/m1/s1
InChIKeyGAJDUZYDCGQASR-HTBUBDDWSA-N
XLogP7.48
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol?
The IUPAC name of (E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol (CID 135079626) is (E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol.
What is the SMILES notation for (E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol?
The canonical SMILES for (E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol is CCCCC[C@@H](O)/C=C/B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of (E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol?
The InChIKey is GAJDUZYDCGQASR-HTBUBDDWSA-N. The full InChI is InChI=1S/C38H43BO5/c1-4-5-10-27-34(40)28-29-39-43-35(37(41-2,30-19-11-6-12-20-30)31-21-13-7-14-22-31)36(44-39)38(42-3,32-23-15-8-16-24-32)33-25-17-9-18-26-33/h6-9,11-26,28-29,34-36,40H,4-5,10,27H2,1-3H3/b29-28+/t34-,35-,36-/m1/s1.
What are the key properties of (E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol?
(E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol has a molecular weight of 590.57 g/mol, XLogP of 7.48, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol is sourced from PubChem (CID 135079626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).