[3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol

C18H17Br2NO3 — CID 53387446

IUPAC[3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
SMILESOCC12COC(c3cccc(Br)c3)N1C(c1cccc(Br)c1)OC2
InChIInChI=1S/C18H17Br2NO3/c19-14-5-1-3-12(7-14)16-21-17(13-4-2-6-15(20)8-13)24-11-18(21,9-22)10-23-16/h1-8,16-17,22H,9-11H2
InChIKeyNWMPJGUSGDEYBK-UHFFFAOYSA-N
MW455.15 g/mol
LogP4.00
Rot. Bonds3

About [3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol

[3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol (PubChem CID 53387446) has the molecular formula C18H17Br2NO3 and a molecular weight of 455.15 g/mol. Its IUPAC name is [3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol.

Molecular Properties

Compound Name[3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
PubChem CID53387446
Molecular FormulaC18H17Br2NO3
Molecular Weight455.15 g/mol
Exact Mass452.96
IUPAC Name[3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
SMILESOCC12COC(c3cccc(Br)c3)N1C(c1cccc(Br)c1)OC2
InChIInChI=1S/C18H17Br2NO3/c19-14-5-1-3-12(7-14)16-21-17(13-4-2-6-15(20)8-13)24-11-18(21,9-22)10-23-16/h1-8,16-17,22H,9-11H2
InChIKeyNWMPJGUSGDEYBK-UHFFFAOYSA-N
XLogP4.00
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.15
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,5R)-3,5-diphenyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 833098
[(3R,5S)-3,5-bis(3-methylphenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 16722290
2-[(5S)-3,5-bis(3-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]ethanol
CID 69088494
[2-(3-bromophenyl)-3-ethyl-1,3-oxazolidin-5-yl]methanol
CID 82124365
[2-(3-bromophenyl)-3-propyl-1,3-oxazolidin-5-yl]methanol
CID 82124690
[2-(3-bromophenyl)-3-(2-methylpropyl)-1,3-oxazolidin-5-yl]methanol
CID 82125010
2-[(2S)-2-(3-bromophenyl)morpholin-4-yl]acetic acid
CID 124704474
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CID 97296884
[4-(3-bromophenyl)-1-methylpyrrolidin-3-yl]methanol
CID 102568208
2-(3-bromophenyl)ethanol
CID 2734090
3-(3-bromophenyl)-2,2-dimethyloxirane
CID 87295088
5-(3-bromophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione
CID 146459449

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The IUPAC name of [3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol (CID 53387446) is [3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol.
What is the SMILES notation for [3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The canonical SMILES for [3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol is OCC12COC(c3cccc(Br)c3)N1C(c1cccc(Br)c1)OC2.
What is the InChIKey of [3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The InChIKey is NWMPJGUSGDEYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2NO3/c19-14-5-1-3-12(7-14)16-21-17(13-4-2-6-15(20)8-13)24-11-18(21,9-22)10-23-16/h1-8,16-17,22H,9-11H2.
What are the key properties of [3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
[3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol has a molecular weight of 455.15 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(3-bromophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol is sourced from PubChem (CID 53387446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).