[(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate

C30H32FNO7 — CID 163513640

IUPAC[(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate
SMILESCO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)O[C@H]1C
InChIInChI=1S/C30H32FNO7/c1-18-27(36-3)26(34)28(39-29(35)21-8-5-4-6-9-21)30(37-18)38-24-13-12-20(14-15-32-19(2)33)25(17-24)22-10-7-11-23(31)16-22/h4-13,16-18,26-28,30,34H,14-15H2,1-3H3,(H,32,33)/t18-,26+,27-,28+,30-/m0/s1
InChIKeyDEVGPBWIZDJQBC-PSWFIBGSSA-N
MW537.58 g/mol
LogP3.90
Rot. Bonds9

About [(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate

[(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate (PubChem CID 163513640) has the molecular formula C30H32FNO7 and a molecular weight of 537.58 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate
PubChem CID163513640
Molecular FormulaC30H32FNO7
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC Name[(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate
SMILESCO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)O[C@H]1C
InChIInChI=1S/C30H32FNO7/c1-18-27(36-3)26(34)28(39-29(35)21-8-5-4-6-9-21)30(37-18)38-24-13-12-20(14-15-32-19(2)33)25(17-24)22-10-7-11-23(31)16-22/h4-13,16-18,26-28,30,34H,14-15H2,1-3H3,(H,32,33)/t18-,26+,27-,28+,30-/m0/s1
InChIKeyDEVGPBWIZDJQBC-PSWFIBGSSA-N
XLogP3.90
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate (CID 163513640) is [(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate is CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)O[C@H]1C.
What is the InChIKey of [(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate?
The InChIKey is DEVGPBWIZDJQBC-PSWFIBGSSA-N. The full InChI is InChI=1S/C30H32FNO7/c1-18-27(36-3)26(34)28(39-29(35)21-8-5-4-6-9-21)30(37-18)38-24-13-12-20(14-15-32-19(2)33)25(17-24)22-10-7-11-23(31)16-22/h4-13,16-18,26-28,30,34H,14-15H2,1-3H3,(H,32,33)/t18-,26+,27-,28+,30-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate?
[(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate has a molecular weight of 537.58 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 163513640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).