(4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane

C21H31BO2 — CID 71445105

IUPAC(4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane
SMILESc1ccc(B2O[C@H](C3CCCCC3)C[C@H](C3CCCCC3)O2)cc1
InChIInChI=1S/C21H31BO2/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)24-22(23-20)19-14-8-3-9-15-19/h3,8-9,14-15,17-18,20-21H,1-2,4-7,10-13,16H2/t20-,21+
InChIKeyVKLBVOYWNOSDKR-OYRHEFFESA-N
MW326.29 g/mol
LogP4.72
Rot. Bonds3

About (4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane

(4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane (PubChem CID 71445105) has the molecular formula C21H31BO2 and a molecular weight of 326.29 g/mol. Its IUPAC name is (4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name(4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane
PubChem CID71445105
Molecular FormulaC21H31BO2
Molecular Weight326.29 g/mol
Exact Mass326.24
IUPAC Name(4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane
SMILESc1ccc(B2O[C@H](C3CCCCC3)C[C@H](C3CCCCC3)O2)cc1
InChIInChI=1S/C21H31BO2/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)24-22(23-20)19-14-8-3-9-15-19/h3,8-9,14-15,17-18,20-21H,1-2,4-7,10-13,16H2/t20-,21+
InChIKeyVKLBVOYWNOSDKR-OYRHEFFESA-N
XLogP4.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane?
The IUPAC name of (4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane (CID 71445105) is (4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane.
What is the SMILES notation for (4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane?
The canonical SMILES for (4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane is c1ccc(B2O[C@H](C3CCCCC3)C[C@H](C3CCCCC3)O2)cc1.
What is the InChIKey of (4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane?
The InChIKey is VKLBVOYWNOSDKR-OYRHEFFESA-N. The full InChI is InChI=1S/C21H31BO2/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)24-22(23-20)19-14-8-3-9-15-19/h3,8-9,14-15,17-18,20-21H,1-2,4-7,10-13,16H2/t20-,21+.
What are the key properties of (4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane?
(4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane has a molecular weight of 326.29 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4,6-dicyclohexyl-2-phenyl-1,3,2-dioxaborinane is sourced from PubChem (CID 71445105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).