(2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol

C27H29FO4 — CID 161166473

IUPAC(2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol
SMILESCCCc1ccc(O[C@@H]2O[C@H](c3ccccc3)[C@H](C)[C@@H](O)[C@H]2O)cc1-c1cccc(F)c1
InChIInChI=1S/C27H29FO4/c1-3-8-18-13-14-22(16-23(18)20-11-7-12-21(28)15-20)31-27-25(30)24(29)17(2)26(32-27)19-9-5-4-6-10-19/h4-7,9-17,24-27,29-30H,3,8H2,1-2H3/t17-,24-,25-,26+,27-/m1/s1
InChIKeyGNCAGVNVLVSHTN-ROYCKKHXSA-N
MW436.52 g/mol
LogP5.28
Rot. Bonds6

About (2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol

(2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol (PubChem CID 161166473) has the molecular formula C27H29FO4 and a molecular weight of 436.52 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol
PubChem CID161166473
Molecular FormulaC27H29FO4
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name(2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol
SMILESCCCc1ccc(O[C@@H]2O[C@H](c3ccccc3)[C@H](C)[C@@H](O)[C@H]2O)cc1-c1cccc(F)c1
InChIInChI=1S/C27H29FO4/c1-3-8-18-13-14-22(16-23(18)20-11-7-12-21(28)15-20)31-27-25(30)24(29)17(2)26(32-27)19-9-5-4-6-10-19/h4-7,9-17,24-27,29-30H,3,8H2,1-2H3/t17-,24-,25-,26+,27-/m1/s1
InChIKeyGNCAGVNVLVSHTN-ROYCKKHXSA-N
XLogP5.28
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol (CID 161166473) is (2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol is CCCc1ccc(O[C@@H]2O[C@H](c3ccccc3)[C@H](C)[C@@H](O)[C@H]2O)cc1-c1cccc(F)c1.
What is the InChIKey of (2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol?
The InChIKey is GNCAGVNVLVSHTN-ROYCKKHXSA-N. The full InChI is InChI=1S/C27H29FO4/c1-3-8-18-13-14-22(16-23(18)20-11-7-12-21(28)15-20)31-27-25(30)24(29)17(2)26(32-27)19-9-5-4-6-10-19/h4-7,9-17,24-27,29-30H,3,8H2,1-2H3/t17-,24-,25-,26+,27-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol?
(2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol has a molecular weight of 436.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-2-[3-(3-fluorophenyl)-4-propylphenoxy]-5-methyl-6-phenyloxane-3,4-diol is sourced from PubChem (CID 161166473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).