(4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane

C34H41BO3 — CID 10864114

IUPAC(4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane
SMILESc1ccc(C(OCB2O[C@H](C3CCCCC3)[C@@H](C3CCCCC3)O2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H41BO3/c1-6-16-27(17-7-1)32-33(28-18-8-2-9-19-28)38-35(37-32)26-36-34(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h3-5,10-15,20-25,27-28,32-33H,1-2,6-9,16-19,26H2/t32-,33-/m1/s1
InChIKeySKWZLHOVBHDKPN-CZNDPXEESA-N
MW508.51 g/mol
LogP7.97
Rot. Bonds8

About (4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane

(4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane (PubChem CID 10864114) has the molecular formula C34H41BO3 and a molecular weight of 508.51 g/mol. Its IUPAC name is (4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane
PubChem CID10864114
Molecular FormulaC34H41BO3
Molecular Weight508.51 g/mol
Exact Mass508.31
IUPAC Name(4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane
SMILESc1ccc(C(OCB2O[C@H](C3CCCCC3)[C@@H](C3CCCCC3)O2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H41BO3/c1-6-16-27(17-7-1)32-33(28-18-8-2-9-19-28)38-35(37-32)26-36-34(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h3-5,10-15,20-25,27-28,32-33H,1-2,6-9,16-19,26H2/t32-,33-/m1/s1
InChIKeySKWZLHOVBHDKPN-CZNDPXEESA-N
XLogP7.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.51
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane?
The IUPAC name of (4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane (CID 10864114) is (4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane.
What is the SMILES notation for (4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane?
The canonical SMILES for (4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane is c1ccc(C(OCB2O[C@H](C3CCCCC3)[C@@H](C3CCCCC3)O2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane?
The InChIKey is SKWZLHOVBHDKPN-CZNDPXEESA-N. The full InChI is InChI=1S/C34H41BO3/c1-6-16-27(17-7-1)32-33(28-18-8-2-9-19-28)38-35(37-32)26-36-34(29-20-10-3-11-21-29,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h3-5,10-15,20-25,27-28,32-33H,1-2,6-9,16-19,26H2/t32-,33-/m1/s1.
What are the key properties of (4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane?
(4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane has a molecular weight of 508.51 g/mol, XLogP of 7.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-dicyclohexyl-2-(trityloxymethyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 10864114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).