methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate

C23H27FO6 — CID 123450596

IUPACmethyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate
SMILESCOC(=O)CCC[C@H](O)[C@H](O)C=Cc1ccccc1[C@H](O)COc1ccc(F)cc1
InChIInChI=1S/C23H27FO6/c1-29-23(28)8-4-7-20(25)21(26)14-9-16-5-2-3-6-19(16)22(27)15-30-18-12-10-17(24)11-13-18/h2-3,5-6,9-14,20-22,25-27H,4,7-8,15H2,1H3/t20-,21+,22+/m0/s1
InChIKeyNRLGVRPPVVHYFQ-BHDDXSALSA-N
MW418.46 g/mol
LogP3.02
Rot. Bonds11

About methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate

methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate (PubChem CID 123450596) has the molecular formula C23H27FO6 and a molecular weight of 418.46 g/mol. Its IUPAC name is methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate.

Molecular Properties

Compound Namemethyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate
PubChem CID123450596
Molecular FormulaC23H27FO6
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Namemethyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate
SMILESCOC(=O)CCC[C@H](O)[C@H](O)C=Cc1ccccc1[C@H](O)COc1ccc(F)cc1
InChIInChI=1S/C23H27FO6/c1-29-23(28)8-4-7-20(25)21(26)14-9-16-5-2-3-6-19(16)22(27)15-30-18-12-10-17(24)11-13-18/h2-3,5-6,9-14,20-22,25-27H,4,7-8,15H2,1H3/t20-,21+,22+/m0/s1
InChIKeyNRLGVRPPVVHYFQ-BHDDXSALSA-N
XLogP3.02
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate with MolForge

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Related Compounds

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(S)-2-Ethoxy-3-{4-[(Z)-3-(4-fluoro-phenyl)-3-phenyl-allyloxy]-phenyl}-propionic acid
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Verimol A
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3-(4-Butoxyphenyl)-3-(3-fluorophenyl)propanoic acid
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CID 56947039

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate?
The IUPAC name of methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate (CID 123450596) is methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate.
What is the SMILES notation for methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate?
The canonical SMILES for methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate is COC(=O)CCC[C@H](O)[C@H](O)C=Cc1ccccc1[C@H](O)COc1ccc(F)cc1.
What is the InChIKey of methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate?
The InChIKey is NRLGVRPPVVHYFQ-BHDDXSALSA-N. The full InChI is InChI=1S/C23H27FO6/c1-29-23(28)8-4-7-20(25)21(26)14-9-16-5-2-3-6-19(16)22(27)15-30-18-12-10-17(24)11-13-18/h2-3,5-6,9-14,20-22,25-27H,4,7-8,15H2,1H3/t20-,21+,22+/m0/s1.
What are the key properties of methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate?
methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate has a molecular weight of 418.46 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R)-8-[2-[(1S)-2-(4-fluorophenoxy)-1-hydroxyethyl]phenyl]-5,6-dihydroxyoct-7-enoate is sourced from PubChem (CID 123450596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).