(4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane

C21H27BO2 — CID 101126754

IUPAC(4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane
SMILESCC[C@]1(C(C)C)OB(c2ccccc2)O[C@H](c2ccccc2)[C@@H]1C
InChIInChI=1S/C21H27BO2/c1-5-21(16(2)3)17(4)20(18-12-8-6-9-13-18)23-22(24-21)19-14-10-7-11-15-19/h6-17,20H,5H2,1-4H3/t17-,20-,21+/m0/s1
InChIKeySWTRAMWSXLZDED-DZFGPLHGSA-N
MW322.26 g/mol
LogP4.61
Rot. Bonds4

About (4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane

(4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane (PubChem CID 101126754) has the molecular formula C21H27BO2 and a molecular weight of 322.26 g/mol. Its IUPAC name is (4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name(4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane
PubChem CID101126754
Molecular FormulaC21H27BO2
Molecular Weight322.26 g/mol
Exact Mass322.21
IUPAC Name(4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane
SMILESCC[C@]1(C(C)C)OB(c2ccccc2)O[C@H](c2ccccc2)[C@@H]1C
InChIInChI=1S/C21H27BO2/c1-5-21(16(2)3)17(4)20(18-12-8-6-9-13-18)23-22(24-21)19-14-10-7-11-15-19/h6-17,20H,5H2,1-4H3/t17-,20-,21+/m0/s1
InChIKeySWTRAMWSXLZDED-DZFGPLHGSA-N
XLogP4.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane with MolForge

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Related Compounds

(4S,5R,6R)-4,5-dimethyl-2,4,6-triphenyl-1,3,2-dioxaborinane
CID 10925905
(4R,6R)-4,6-dimethyl-2,5-diphenyl-1,3,2-dioxaborinane
CID 99864585
azane;bromobenzene;4,4,5-trimethyl-2-phenyl-1,3,2-dioxaborolane
CID 159565989
1-(4-methyl-5-phenyl-1,3,2-oxazaborolidin-2-yl)butan-2-ol
CID 69302748
4,4,5-trimethyl-2-(3-phenylphenyl)-1,3,2-dioxaborolane
CID 158406399
(4S,5S)-4,5-bis(1-methoxycyclopentyl)-2-phenyl-1,3,2-dioxaborolane
CID 15196692
4,6-dimethyl-2,5-diphenyl-1,3,4,2-dioxazaborinane
CID 12033964
5,6-dimethyl-2,5-diphenyl-4-propan-2-yl-1,3,4,2-dioxazaborinane
CID 12033970
(2R,3S)-2-methyl-3-phenyloxirane
CID 6452030
(2R)-2-methyl-3-phenyloxirane
CID 12040001
2,3,4-trimethyl-5-phenyl-1,3,2-oxazaborolidine
CID 599876
(1S,17S)-17-ethyl-3,14-dihydroxy-19-phenyl-18,20-dioxa-19-borapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione
CID 23260602

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane?
The IUPAC name of (4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane (CID 101126754) is (4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane.
What is the SMILES notation for (4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane?
The canonical SMILES for (4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane is CC[C@]1(C(C)C)OB(c2ccccc2)O[C@H](c2ccccc2)[C@@H]1C.
What is the InChIKey of (4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane?
The InChIKey is SWTRAMWSXLZDED-DZFGPLHGSA-N. The full InChI is InChI=1S/C21H27BO2/c1-5-21(16(2)3)17(4)20(18-12-8-6-9-13-18)23-22(24-21)19-14-10-7-11-15-19/h6-17,20H,5H2,1-4H3/t17-,20-,21+/m0/s1.
What are the key properties of (4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane?
(4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane has a molecular weight of 322.26 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-4-ethyl-5-methyl-2,6-diphenyl-4-propan-2-yl-1,3,2-dioxaborinane is sourced from PubChem (CID 101126754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).