(4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane

C19H21BrO — CID 133064100

IUPAC(4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane
SMILESCC1(C)C[C@H](c2ccc(Br)cc2)[C@H](Cc2ccccc2)O1
InChIInChI=1S/C19H21BrO/c1-19(2)13-17(15-8-10-16(20)11-9-15)18(21-19)12-14-6-4-3-5-7-14/h3-11,17-18H,12-13H2,1-2H3/t17-,18+/m1/s1
InChIKeyFPMGXKJJCKRNSO-MSOLQXFVSA-N
MW345.28 g/mol
LogP5.34
Rot. Bonds3

About (4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane

(4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane (PubChem CID 133064100) has the molecular formula C19H21BrO and a molecular weight of 345.28 g/mol. Its IUPAC name is (4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane.

Molecular Properties

Compound Name(4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane
PubChem CID133064100
Molecular FormulaC19H21BrO
Molecular Weight345.28 g/mol
Exact Mass344.08
IUPAC Name(4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane
SMILESCC1(C)C[C@H](c2ccc(Br)cc2)[C@H](Cc2ccccc2)O1
InChIInChI=1S/C19H21BrO/c1-19(2)13-17(15-8-10-16(20)11-9-15)18(21-19)12-14-6-4-3-5-7-14/h3-11,17-18H,12-13H2,1-2H3/t17-,18+/m1/s1
InChIKeyFPMGXKJJCKRNSO-MSOLQXFVSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.28
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R,3S)-2-(4-bromophenyl)-3-(phenylmethoxymethyl)oxirane
CID 135762701
[(1S,2R)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475475
[(1S,2S)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475476
[(4S,5S)-5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 118379229
(5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 123528686
(3S,4'S,5'S)-5'-benzyl-2-(4-methoxyphenyl)-4'-phenylspiro[isoindole-3,2'-oxolane]-1-one
CID 100925690
2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
CID 78143475
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
4,6-dibenzyl-2,2,5-trimethyl-3a,4,6,6a-tetrahydrophospholo[3,4-d][1,3]dioxole
CID 20718104
2-benzyl-4,4-dimethyloxolane
CID 102308399
(5S)-5-(4-bromophenyl)-3,3-dimethyloxolan-2-one
CID 155935062
(2S)-1-[(4R,5R)-5-benzyl-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-ol
CID 70642752

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane?
The IUPAC name of (4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane (CID 133064100) is (4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane.
What is the SMILES notation for (4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane?
The canonical SMILES for (4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane is CC1(C)C[C@H](c2ccc(Br)cc2)[C@H](Cc2ccccc2)O1.
What is the InChIKey of (4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane?
The InChIKey is FPMGXKJJCKRNSO-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H21BrO/c1-19(2)13-17(15-8-10-16(20)11-9-15)18(21-19)12-14-6-4-3-5-7-14/h3-11,17-18H,12-13H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane?
(4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane has a molecular weight of 345.28 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-benzyl-4-(4-bromophenyl)-2,2-dimethyloxolane is sourced from PubChem (CID 133064100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).