(4S,5S)-4,5-dicyclohexyl-2-(1-phenylmethoxyethyl)-1,3,2-dioxaborolane

C23H35BO3 — CID 135049116

IUPAC(4S,5S)-4,5-dicyclohexyl-2-(1-phenylmethoxyethyl)-1,3,2-dioxaborolane
SMILESCC(OCc1ccccc1)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1
InChIInChI=1S/C23H35BO3/c1-18(25-17-19-11-5-2-6-12-19)24-26-22(20-13-7-3-8-14-20)23(27-24)21-15-9-4-10-16-21/h2,5-6,11-12,18,20-23H,3-4,7-10,13-17H2,1H3/t18?,22-,23-/m0/s1
InChIKeyGKJYKRDQFMRDJJ-BFLQJQPQSA-N
MW370.34 g/mol
LogP5.56
Rot. Bonds6

About (4S,5S)-4,5-dicyclohexyl-2-(1-phenylmethoxyethyl)-1,3,2-dioxaborolane

(4S,5S)-4,5-dicyclohexyl-2-(1-phenylmethoxyethyl)-1,3,2-dioxaborolane (PubChem CID 135049116) has the molecular formula C23H35BO3 and a molecular weight of 370.34 g/mol. Its IUPAC name is (4S,5S)-4,5-dicyclohexyl-2-(1-phenylmethoxyethyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4S,5S)-4,5-dicyclohexyl-2-(1-phenylmethoxyethyl)-1,3,2-dioxaborolane
PubChem CID135049116
Molecular FormulaC23H35BO3
Molecular Weight370.34 g/mol
Exact Mass370.27
IUPAC Name(4S,5S)-4,5-dicyclohexyl-2-(1-phenylmethoxyethyl)-1,3,2-dioxaborolane
SMILESCC(OCc1ccccc1)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1
InChIInChI=1S/C23H35BO3/c1-18(25-17-19-11-5-2-6-12-19)24-26-22(20-13-7-3-8-14-20)23(27-24)21-15-9-4-10-16-21/h2,5-6,11-12,18,20-23H,3-4,7-10,13-17H2,1H3/t18?,22-,23-/m0/s1
InChIKeyGKJYKRDQFMRDJJ-BFLQJQPQSA-N
XLogP5.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.34
LogP ≤ 55.56
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

[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545
cyclohexyl(phenylmethoxy)methanol
CID 54334195
2-[(1R)-1-phenylmethoxyethyl]oxirane
CID 88860566
1-cyclohexylprop-2-enoxymethylbenzene
CID 14952087
2-cyclohexyl-2-phenylmethoxyacetaldehyde
CID 10922402
1-[phenylmethoxy(piperidin-1-yl)methyl]piperidine
CID 3477128
1-chloroethoxymethylbenzene
CID 12510706
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
(2R)-5-[5-cyclohexyl-2,3-bis(phenylmethoxy)morpholin-4-yl]pentan-2-ol
CID 70044384
(2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one
CID 134928562
N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 74324961
2-[2-[(3S)-3-phenylmethoxybutoxy]ethoxy]oxane
CID 165127390

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-dicyclohexyl-2-(1-phenylmethoxyethyl)-1,3,2-dioxaborolane?
The IUPAC name of (4S,5S)-4,5-dicyclohexyl-2-(1-phenylmethoxyethyl)-1,3,2-dioxaborolane (CID 135049116) is (4S,5S)-4,5-dicyclohexyl-2-(1-phenylmethoxyethyl)-1,3,2-dioxaborolane.
What is the SMILES notation for (4S,5S)-4,5-dicyclohexyl-2-(1-phenylmethoxyethyl)-1,3,2-dioxaborolane?
The canonical SMILES for (4S,5S)-4,5-dicyclohexyl-2-(1-phenylmethoxyethyl)-1,3,2-dioxaborolane is CC(OCc1ccccc1)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1.
What is the InChIKey of (4S,5S)-4,5-dicyclohexyl-2-(1-phenylmethoxyethyl)-1,3,2-dioxaborolane?
The InChIKey is GKJYKRDQFMRDJJ-BFLQJQPQSA-N. The full InChI is InChI=1S/C23H35BO3/c1-18(25-17-19-11-5-2-6-12-19)24-26-22(20-13-7-3-8-14-20)23(27-24)21-15-9-4-10-16-21/h2,5-6,11-12,18,20-23H,3-4,7-10,13-17H2,1H3/t18?,22-,23-/m0/s1.
What are the key properties of (4S,5S)-4,5-dicyclohexyl-2-(1-phenylmethoxyethyl)-1,3,2-dioxaborolane?
(4S,5S)-4,5-dicyclohexyl-2-(1-phenylmethoxyethyl)-1,3,2-dioxaborolane has a molecular weight of 370.34 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4,5-dicyclohexyl-2-(1-phenylmethoxyethyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 135049116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).