(3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one

C18H25BO3 — CID 101484684

IUPAC(3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one
SMILESCC1(C)OB([C@@]2(c3ccccc3)CCCC(=O)C2)OC1(C)C
InChIInChI=1S/C18H25BO3/c1-16(2)17(3,4)22-19(21-16)18(12-8-11-15(20)13-18)14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3/t18-/m0/s1
InChIKeyFBVZTIXQMVYEPK-SFHVURJKSA-N
MW300.21 g/mol
LogP3.70
Rot. Bonds2

About (3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one

(3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one (PubChem CID 101484684) has the molecular formula C18H25BO3 and a molecular weight of 300.21 g/mol. Its IUPAC name is (3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one
PubChem CID101484684
Molecular FormulaC18H25BO3
Molecular Weight300.21 g/mol
Exact Mass300.19
IUPAC Name(3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one
SMILESCC1(C)OB([C@@]2(c3ccccc3)CCCC(=O)C2)OC1(C)C
InChIInChI=1S/C18H25BO3/c1-16(2)17(3,4)22-19(21-16)18(12-8-11-15(20)13-18)14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3/t18-/m0/s1
InChIKeyFBVZTIXQMVYEPK-SFHVURJKSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-one
CID 135062360
(3R)-3-methyl-3-phenylcyclohexan-1-one
CID 11506594
3-ethyl-3-phenylcyclohexan-1-one
CID 135001178
(6R)-6-methyl-6-phenyloxan-2-one
CID 100971522
4,4,5,5-tetramethyl-2-[3-(1-phenylcyclopropyl)-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
CID 164510813
3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]pyridine
CID 175960409
2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 126961435
4,4,5,5-tetramethyl-2-(9-phenylfluoren-9-yl)-1,3,2-dioxaborolane
CID 176734595
6,6-diphenyloxan-2-one
CID 14144368
(3R)-3-methyl-3-(2-methyl-1,3-benzodioxol-2-yl)cyclopentan-1-one
CID 132560285
2-[4-[4,4-diphenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459060
2-[4-[1,4-diphenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459058

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one?
The IUPAC name of (3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one (CID 101484684) is (3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one.
What is the SMILES notation for (3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one?
The canonical SMILES for (3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one is CC1(C)OB([C@@]2(c3ccccc3)CCCC(=O)C2)OC1(C)C.
What is the InChIKey of (3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one?
The InChIKey is FBVZTIXQMVYEPK-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25BO3/c1-16(2)17(3,4)22-19(21-16)18(12-8-11-15(20)13-18)14-9-6-5-7-10-14/h5-7,9-10H,8,11-13H2,1-4H3/t18-/m0/s1.
What are the key properties of (3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one?
(3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one has a molecular weight of 300.21 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 101484684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).