(2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane

C30H33FO3 — CID 56629773

IUPAC(2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane
SMILESCO[C@@H]1C[C@H](OCc2ccccc2)C[C@@H](C=Cc2c(C)cc(C)cc2-c2ccc(F)c(C)c2)O1
InChIInChI=1S/C30H33FO3/c1-20-14-21(2)27(28(15-20)24-10-13-29(31)22(3)16-24)12-11-25-17-26(18-30(32-4)34-25)33-19-23-8-6-5-7-9-23/h5-16,25-26,30H,17-19H2,1-4H3/t25-,26-,30+/m1/s1
InChIKeyWWCRHJIFDBZTTC-MQNCWCGJSA-N
MW460.59 g/mol
LogP7.17
Rot. Bonds7

About (2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane

(2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane (PubChem CID 56629773) has the molecular formula C30H33FO3 and a molecular weight of 460.59 g/mol. Its IUPAC name is (2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane.

Molecular Properties

Compound Name(2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane
PubChem CID56629773
Molecular FormulaC30H33FO3
Molecular Weight460.59 g/mol
Exact Mass460.24
IUPAC Name(2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane
SMILESCO[C@@H]1C[C@H](OCc2ccccc2)C[C@@H](C=Cc2c(C)cc(C)cc2-c2ccc(F)c(C)c2)O1
InChIInChI=1S/C30H33FO3/c1-20-14-21(2)27(28(15-20)24-10-13-29(31)22(3)16-24)12-11-25-17-26(18-30(32-4)34-25)33-19-23-8-6-5-7-9-23/h5-16,25-26,30H,17-19H2,1-4H3/t25-,26-,30+/m1/s1
InChIKeyWWCRHJIFDBZTTC-MQNCWCGJSA-N
XLogP7.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane?
The IUPAC name of (2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane (CID 56629773) is (2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane.
What is the SMILES notation for (2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane?
The canonical SMILES for (2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane is CO[C@@H]1C[C@H](OCc2ccccc2)C[C@@H](C=Cc2c(C)cc(C)cc2-c2ccc(F)c(C)c2)O1.
What is the InChIKey of (2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane?
The InChIKey is WWCRHJIFDBZTTC-MQNCWCGJSA-N. The full InChI is InChI=1S/C30H33FO3/c1-20-14-21(2)27(28(15-20)24-10-13-29(31)22(3)16-24)12-11-25-17-26(18-30(32-4)34-25)33-19-23-8-6-5-7-9-23/h5-16,25-26,30H,17-19H2,1-4H3/t25-,26-,30+/m1/s1.
What are the key properties of (2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane?
(2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane has a molecular weight of 460.59 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S)-2-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-6-methoxy-4-phenylmethoxyoxane is sourced from PubChem (CID 56629773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).