2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol

C37H40BrClO4 — CID 90086937

IUPAC2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol
SMILESCCc1ccc(Cc2cc(C3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(Br)c(O)c2Cl)cc1
InChIInChI=1S/C37H40BrClO4/c1-4-25-16-18-26(19-17-25)20-29-21-30(32(38)34(40)33(29)39)36-37(42-23-28-14-10-7-11-15-28)35(24(3)31(5-2)43-36)41-22-27-12-8-6-9-13-27/h6-19,21,24,31,35-37,40H,4-5,20,22-23H2,1-3H3/t24-,31-,35+,36?,37?/m1/s1
InChIKeyNWNJYQVJJKAJFT-VVXAVPPQSA-N
MW664.08 g/mol
LogP9.62
Rot. Bonds11

About 2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol

2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol (PubChem CID 90086937) has the molecular formula C37H40BrClO4 and a molecular weight of 664.08 g/mol. Its IUPAC name is 2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol
PubChem CID90086937
Molecular FormulaC37H40BrClO4
Molecular Weight664.08 g/mol
Exact Mass662.18
IUPAC Name2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol
SMILESCCc1ccc(Cc2cc(C3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(Br)c(O)c2Cl)cc1
InChIInChI=1S/C37H40BrClO4/c1-4-25-16-18-26(19-17-25)20-29-21-30(32(38)34(40)33(29)39)36-37(42-23-28-14-10-7-11-15-28)35(24(3)31(5-2)43-36)41-22-27-12-8-6-9-13-27/h6-19,21,24,31,35-37,40H,4-5,20,22-23H2,1-3H3/t24-,31-,35+,36?,37?/m1/s1
InChIKeyNWNJYQVJJKAJFT-VVXAVPPQSA-N
XLogP9.62
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.08
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol with MolForge

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Related Compounds

2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol
CID 90086944
2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide
CID 90087042
2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 86714094
(Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol
CID 90308369
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 58403635
[(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol
CID 90308364
N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide
CID 58403639
2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 89283894
[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]-dideuteriomethanol
CID 59235342
2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 90073477
[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl benzoate
CID 90086875
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol?
The IUPAC name of 2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol (CID 90086937) is 2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol.
What is the SMILES notation for 2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol?
The canonical SMILES for 2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol is CCc1ccc(Cc2cc(C3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(Br)c(O)c2Cl)cc1.
What is the InChIKey of 2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol?
The InChIKey is NWNJYQVJJKAJFT-VVXAVPPQSA-N. The full InChI is InChI=1S/C37H40BrClO4/c1-4-25-16-18-26(19-17-25)20-29-21-30(32(38)34(40)33(29)39)36-37(42-23-28-14-10-7-11-15-28)35(24(3)31(5-2)43-36)41-22-27-12-8-6-9-13-27/h6-19,21,24,31,35-37,40H,4-5,20,22-23H2,1-3H3/t24-,31-,35+,36?,37?/m1/s1.
What are the key properties of 2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol?
2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol has a molecular weight of 664.08 g/mol, XLogP of 9.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol is sourced from PubChem (CID 90086937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).