(3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

C56H54BrNO7 — CID 86655201

IUPAC(3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESOC1(c2ccc(Br)c(Cc3ccc4c(c3)N(Cc3ccccc3)CCO4)c2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C56H54BrNO7/c57-49-28-27-48(34-47(49)32-46-26-29-51-50(33-46)58(30-31-61-51)35-41-16-6-1-7-17-41)56(59)55(64-39-45-24-14-5-15-25-45)54(63-38-44-22-12-4-13-23-44)53(62-37-43-20-10-3-11-21-43)52(65-56)40-60-36-42-18-8-2-9-19-42/h1-29,33-34,52-55,59H,30-32,35-40H2/t52-,53-,54+,55-,56?/m1/s1
InChIKeyKPBHJRFRKPMOST-UNXRTQJZSA-N
MW932.95 g/mol
LogP10.96
Rot. Bonds18

About (3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

(3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 86655201) has the molecular formula C56H54BrNO7 and a molecular weight of 932.95 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
PubChem CID86655201
Molecular FormulaC56H54BrNO7
Molecular Weight932.95 g/mol
Exact Mass931.31
IUPAC Name(3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESOC1(c2ccc(Br)c(Cc3ccc4c(c3)N(Cc3ccccc3)CCO4)c2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C56H54BrNO7/c57-49-28-27-48(34-47(49)32-46-26-29-51-50(33-46)58(30-31-61-51)35-41-16-6-1-7-17-41)56(59)55(64-39-45-24-14-5-15-25-45)54(63-38-44-22-12-4-13-23-44)53(62-37-43-20-10-3-11-21-43)52(65-56)40-60-36-42-18-8-2-9-19-42/h1-29,33-34,52-55,59H,30-32,35-40H2/t52-,53-,54+,55-,56?/m1/s1
InChIKeyKPBHJRFRKPMOST-UNXRTQJZSA-N
XLogP10.96
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.95
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol with MolForge

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Related Compounds

(3R,4S,5S,6R)-2-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 122439109
(4S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol
CID 118086842
(3R,5R)-2-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 163980748
(3R,5R,6R)-2-[3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-methylphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 143282407
[(2S,4S)-6-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-4-butoxy-6-methoxyoxan-2-yl]methanol
CID 118873686
(3R,4S,5R,6R)-2-[7-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 142728706
2-[3-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 77257789
(3R,4S,5R,6R)-2-[7-bromo-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 86714018
tert-butyl 4-[(2S,3S,4S,5R,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzoate
CID 122218947
(3'R,4S,4'S,5'R,6'R)-6-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[2,3-dihydrochromene-4,2'-oxane]
CID 86621845
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(1,3-thiazol-2-yl)oxan-2-ol
CID 134908225
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The IUPAC name of (3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (CID 86655201) is (3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.
What is the SMILES notation for (3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The canonical SMILES for (3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is OC1(c2ccc(Br)c(Cc3ccc4c(c3)N(Cc3ccccc3)CCO4)c2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The InChIKey is KPBHJRFRKPMOST-UNXRTQJZSA-N. The full InChI is InChI=1S/C56H54BrNO7/c57-49-28-27-48(34-47(49)32-46-26-29-51-50(33-46)58(30-31-61-51)35-41-16-6-1-7-17-41)56(59)55(64-39-45-24-14-5-15-25-45)54(63-38-44-22-12-4-13-23-44)53(62-37-43-20-10-3-11-21-43)52(65-56)40-60-36-42-18-8-2-9-19-42/h1-29,33-34,52-55,59H,30-32,35-40H2/t52-,53-,54+,55-,56?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
(3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 932.95 g/mol, XLogP of 10.96, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-[3-[(4-benzyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]-4-bromophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 86655201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).