(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(1S,2R)-2-(methoxymethoxymethyl)cyclopropyl]-1,3,2-dioxaborolane

C36H39BO6 — CID 10507425

IUPAC(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(1S,2R)-2-(methoxymethoxymethyl)cyclopropyl]-1,3,2-dioxaborolane
SMILESCOCOC[C@@H]1C[C@@H]1B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C36H39BO6/c1-38-26-41-25-27-24-32(27)37-42-33(35(39-2,28-16-8-4-9-17-28)29-18-10-5-11-19-29)34(43-37)36(40-3,30-20-12-6-13-21-30)31-22-14-7-15-23-31/h4-23,27,32-34H,24-26H2,1-3H3/t27-,32-,33+,34+/m0/s1
InChIKeyBZFQUVJTVJAVQZ-OCMXBQLYSA-N
MW578.51 g/mol
LogP6.45
Rot. Bonds13

About (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(1S,2R)-2-(methoxymethoxymethyl)cyclopropyl]-1,3,2-dioxaborolane

(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(1S,2R)-2-(methoxymethoxymethyl)cyclopropyl]-1,3,2-dioxaborolane (PubChem CID 10507425) has the molecular formula C36H39BO6 and a molecular weight of 578.51 g/mol. Its IUPAC name is (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(1S,2R)-2-(methoxymethoxymethyl)cyclopropyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(1S,2R)-2-(methoxymethoxymethyl)cyclopropyl]-1,3,2-dioxaborolane
PubChem CID10507425
Molecular FormulaC36H39BO6
Molecular Weight578.51 g/mol
Exact Mass578.28
IUPAC Name(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(1S,2R)-2-(methoxymethoxymethyl)cyclopropyl]-1,3,2-dioxaborolane
SMILESCOCOC[C@@H]1C[C@@H]1B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C36H39BO6/c1-38-26-41-25-27-24-32(27)37-42-33(35(39-2,28-16-8-4-9-17-28)29-18-10-5-11-19-29)34(43-37)36(40-3,30-20-12-6-13-21-30)31-22-14-7-15-23-31/h4-23,27,32-34H,24-26H2,1-3H3/t27-,32-,33+,34+/m0/s1
InChIKeyBZFQUVJTVJAVQZ-OCMXBQLYSA-N
XLogP6.45
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.51
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(1S,2R)-2-(methoxymethoxymethyl)cyclopropyl]-1,3,2-dioxaborolane?
The IUPAC name of (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(1S,2R)-2-(methoxymethoxymethyl)cyclopropyl]-1,3,2-dioxaborolane (CID 10507425) is (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(1S,2R)-2-(methoxymethoxymethyl)cyclopropyl]-1,3,2-dioxaborolane.
What is the SMILES notation for (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(1S,2R)-2-(methoxymethoxymethyl)cyclopropyl]-1,3,2-dioxaborolane?
The canonical SMILES for (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(1S,2R)-2-(methoxymethoxymethyl)cyclopropyl]-1,3,2-dioxaborolane is COCOC[C@@H]1C[C@@H]1B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(1S,2R)-2-(methoxymethoxymethyl)cyclopropyl]-1,3,2-dioxaborolane?
The InChIKey is BZFQUVJTVJAVQZ-OCMXBQLYSA-N. The full InChI is InChI=1S/C36H39BO6/c1-38-26-41-25-27-24-32(27)37-42-33(35(39-2,28-16-8-4-9-17-28)29-18-10-5-11-19-29)34(43-37)36(40-3,30-20-12-6-13-21-30)31-22-14-7-15-23-31/h4-23,27,32-34H,24-26H2,1-3H3/t27-,32-,33+,34+/m0/s1.
What are the key properties of (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(1S,2R)-2-(methoxymethoxymethyl)cyclopropyl]-1,3,2-dioxaborolane?
(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(1S,2R)-2-(methoxymethoxymethyl)cyclopropyl]-1,3,2-dioxaborolane has a molecular weight of 578.51 g/mol, XLogP of 6.45, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-2-[(1S,2R)-2-(methoxymethoxymethyl)cyclopropyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 10507425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).