(2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane

C35H36BrClO5 — CID 11527517

IUPAC(2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane
SMILESCOc1cc(OC)c([C@@H]2C[C@H](CCc3ccc(OCc4ccccc4)cc3)O[C@H](c3ccc(Cl)cc3)C2)c(OC)c1Br
InChIInChI=1S/C35H36BrClO5/c1-38-31-21-32(39-2)34(36)35(40-3)33(31)26-19-29(42-30(20-26)25-12-14-27(37)15-13-25)18-11-23-9-16-28(17-10-23)41-22-24-7-5-4-6-8-24/h4-10,12-17,21,26,29-30H,11,18-20,22H2,1-3H3/t26-,29+,30+/m1/s1
InChIKeyDJHBXKMUPHYTIO-POLDFPFKSA-N
MW652.03 g/mol
LogP9.34
Rot. Bonds11

About (2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane

(2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane (PubChem CID 11527517) has the molecular formula C35H36BrClO5 and a molecular weight of 652.03 g/mol. Its IUPAC name is (2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane.

Molecular Properties

Compound Name(2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane
PubChem CID11527517
Molecular FormulaC35H36BrClO5
Molecular Weight652.03 g/mol
Exact Mass650.14
IUPAC Name(2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane
SMILESCOc1cc(OC)c([C@@H]2C[C@H](CCc3ccc(OCc4ccccc4)cc3)O[C@H](c3ccc(Cl)cc3)C2)c(OC)c1Br
InChIInChI=1S/C35H36BrClO5/c1-38-31-21-32(39-2)34(36)35(40-3)33(31)26-19-29(42-30(20-26)25-12-14-27(37)15-13-25)18-11-23-9-16-28(17-10-23)41-22-24-7-5-4-6-8-24/h4-10,12-17,21,26,29-30H,11,18-20,22H2,1-3H3/t26-,29+,30+/m1/s1
InChIKeyDJHBXKMUPHYTIO-POLDFPFKSA-N
XLogP9.34
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.03
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2S,4R,6S)-4-(3-bromo-2,4-dimethoxy-6-phenylmethoxyphenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenyl] benzenesulfonate
CID 11650814
4-[(2S,4R,6S)-4-bromo-6-[2-(4-phenylmethoxyphenyl)ethyl]oxan-2-yl]phenol
CID 11202170
[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[4-methoxy-2,6-bis(2-trimethylsilylethoxymethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate
CID 11593245
(2R,4S,6R)-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-4-ol
CID 122367194
2-bromo-1,3-dimethoxy-5-phenylmethoxybenzene
CID 11186357
[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
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208752
1-benzyl-4-[(4-chlorophenyl)methoxy]benzene
CID 54328540
1-[(2R)-2-methylcyclopropyl]-4-phenylmethoxybenzene
CID 121309338
2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone
CID 71726184
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 2282214

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane?
The IUPAC name of (2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane (CID 11527517) is (2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane.
What is the SMILES notation for (2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane?
The canonical SMILES for (2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane is COc1cc(OC)c([C@@H]2C[C@H](CCc3ccc(OCc4ccccc4)cc3)O[C@H](c3ccc(Cl)cc3)C2)c(OC)c1Br.
What is the InChIKey of (2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane?
The InChIKey is DJHBXKMUPHYTIO-POLDFPFKSA-N. The full InChI is InChI=1S/C35H36BrClO5/c1-38-31-21-32(39-2)34(36)35(40-3)33(31)26-19-29(42-30(20-26)25-12-14-27(37)15-13-25)18-11-23-9-16-28(17-10-23)41-22-24-7-5-4-6-8-24/h4-10,12-17,21,26,29-30H,11,18-20,22H2,1-3H3/t26-,29+,30+/m1/s1.
What are the key properties of (2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane?
(2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane has a molecular weight of 652.03 g/mol, XLogP of 9.34, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S)-4-(3-bromo-2,4,6-trimethoxyphenyl)-2-(4-chlorophenyl)-6-[2-(4-phenylmethoxyphenyl)ethyl]oxane is sourced from PubChem (CID 11527517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).