(4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C35H30FNO11 — CID 91159198

About (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 91159198) has the molecular formula C35H30FNO11 and a molecular weight of 659.62 g/mol. Its IUPAC name is (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 91159198
• Molecular Formula: C35H30FNO11
• Molecular Weight: 659.62 g/mol
• Exact Mass: 659.18
• IUPAC Name: (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(CO[C@H]1C(=O)N(c2ccccc2)[C@@H]1c1ccc(-c2cccc(O)c2)cc1O[C@@H]1OC(C(=O)O)C(O)[C@H](O)C1O)c1ccc(F)cc1
• InChI: InChI=1S/C35H30FNO11/c36-21-12-9-18(10-13-21)25(39)17-46-31-27(37(33(31)43)22-6-2-1-3-7-22)24-14-11-20(19-5-4-8-23(38)15-19)16-26(24)47-35-30(42)28(40)29(41)32(48-35)34(44)45/h1-16,27-32,35,38,40-42H,17H2,(H,44,45)/t27-,28+,29?,30?,31-,32?,35-/m1/s1
• InChIKey: PROJJQPKFCWONA-NYQAYDHWSA-N
• XLogP: 2.83
• TPSA: 183.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.62
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 91159198) is (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(CO[C@H]1C(=O)N(c2ccccc2)[C@@H]1c1ccc(-c2cccc(O)c2)cc1O[C@@H]1OC(C(=O)O)C(O)[C@H](O)C1O)c1ccc(F)cc1.

What is the InChIKey of (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is PROJJQPKFCWONA-NYQAYDHWSA-N. The full InChI is InChI=1S/C35H30FNO11/c36-21-12-9-18(10-13-21)25(39)17-46-31-27(37(33(31)43)22-6-2-1-3-7-22)24-14-11-20(19-5-4-8-23(38)15-19)16-26(24)47-35-30(42)28(40)29(41)32(48-35)34(44)45/h1-16,27-32,35,38,40-42H,17H2,(H,44,45)/t27-,28+,29?,30?,31-,32?,35-/m1/s1.

What are the key properties of (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 659.62 g/mol, XLogP of 2.83, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-6-[2-[(2R,3R)-3-[2-(4-fluorophenyl)-2-oxoethoxy]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91159198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).