[4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate

C47H45BrO8S — CID 11650814

IUPAC[4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate
SMILESCOc1cc(OCc2ccccc2)c([C@@H]2C[C@H](CCc3ccc(OCc4ccccc4)cc3)O[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)C2)c(OC)c1Br
InChIInChI=1S/C47H45BrO8S/c1-51-44-30-43(54-32-35-14-8-4-9-15-35)45(47(52-2)46(44)48)37-28-40(25-20-33-18-23-38(24-19-33)53-31-34-12-6-3-7-13-34)55-42(29-37)36-21-26-39(27-22-36)56-57(49,50)41-16-10-5-11-17-41/h3-19,21-24,26-27,30,37,40,42H,20,25,28-29,31-32H2,1-2H3/t37-,40+,42+/m1/s1
InChIKeyMUZGFVNIKKDISD-BVZXGHIJSA-N
MW849.84 g/mol
LogP11.03
Rot. Bonds16

About [4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate

[4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate (PubChem CID 11650814) has the molecular formula C47H45BrO8S and a molecular weight of 849.84 g/mol. Its IUPAC name is [4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate
PubChem CID11650814
Molecular FormulaC47H45BrO8S
Molecular Weight849.84 g/mol
Exact Mass848.20
IUPAC Name[4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate
SMILESCOc1cc(OCc2ccccc2)c([C@@H]2C[C@H](CCc3ccc(OCc4ccccc4)cc3)O[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)C2)c(OC)c1Br
InChIInChI=1S/C47H45BrO8S/c1-51-44-30-43(54-32-35-14-8-4-9-15-35)45(47(52-2)46(44)48)37-28-40(25-20-33-18-23-38(24-19-33)53-31-34-12-6-3-7-13-34)55-42(29-37)36-21-26-39(27-22-36)56-57(49,50)41-16-10-5-11-17-41/h3-19,21-24,26-27,30,37,40,42H,20,25,28-29,31-32H2,1-2H3/t37-,40+,42+/m1/s1
InChIKeyMUZGFVNIKKDISD-BVZXGHIJSA-N
XLogP11.03
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.84
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane
CID 11527517
[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[3-[(E)-3-[4-(benzenesulfonyloxy)phenyl]prop-2-enoyl]-2,6-dihydroxy-4-methoxyphenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate
CID 11586132
[4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate
CID 24754960
4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol
CID 11202170
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 2282214
2-bromo-1,3-dimethoxy-5-phenylmethoxybenzene
CID 11186357
(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate
CID 2799692
2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone
CID 71726184
methyl 8-bromo-4-hydroxy-3,7-dimethoxy-5-phenylmethoxynaphthalene-2-carboxylate
CID 14815298
1-[(2R)-2-methylcyclopropyl]-4-phenylmethoxybenzene
CID 121309338
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate?
The IUPAC name of [4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate (CID 11650814) is [4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate is COc1cc(OCc2ccccc2)c([C@@H]2C[C@H](CCc3ccc(OCc4ccccc4)cc3)O[C@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)C2)c(OC)c1Br.
What is the InChIKey of [4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate?
The InChIKey is MUZGFVNIKKDISD-BVZXGHIJSA-N. The full InChI is InChI=1S/C47H45BrO8S/c1-51-44-30-43(54-32-35-14-8-4-9-15-35)45(47(52-2)46(44)48)37-28-40(25-20-33-18-23-38(24-19-33)53-31-34-12-6-3-7-13-34)55-42(29-37)36-21-26-39(27-22-36)56-57(49,50)41-16-10-5-11-17-41/h3-19,21-24,26-27,30,37,40,42H,20,25,28-29,31-32H2,1-2H3/t37-,40+,42+/m1/s1.
What are the key properties of [4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate?
[4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate has a molecular weight of 849.84 g/mol, XLogP of 11.03, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 11650814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).