1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one

C26H32FNO6 — CID 139993052

IUPAC1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one
SMILESO=C1C(c2ccc(CCCCC[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CN1c1ccc(F)cc1
InChIInChI=1S/C26H32FNO6/c27-18-10-12-19(13-11-18)28-14-20(26(28)33)17-8-6-16(7-9-17)4-2-1-3-5-21-23(30)25(32)24(31)22(15-29)34-21/h6-13,20-25,29-32H,1-5,14-15H2/t20?,21-,22+,23-,24+,25+/m0/s1
InChIKeyYWCCNCXIVROSMN-DETLCITQSA-N
MW473.54 g/mol
LogP1.90
Rot. Bonds9

About 1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one

1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one (PubChem CID 139993052) has the molecular formula C26H32FNO6 and a molecular weight of 473.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one
PubChem CID139993052
Molecular FormulaC26H32FNO6
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one
SMILESO=C1C(c2ccc(CCCCC[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CN1c1ccc(F)cc1
InChIInChI=1S/C26H32FNO6/c27-18-10-12-19(13-11-18)28-14-20(26(28)33)17-8-6-16(7-9-17)4-2-1-3-5-21-23(30)25(32)24(31)22(15-29)34-21/h6-13,20-25,29-32H,1-5,14-15H2/t20?,21-,22+,23-,24+,25+/m0/s1
InChIKeyYWCCNCXIVROSMN-DETLCITQSA-N
XLogP1.90
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one (CID 139993052) is 1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one is O=C1C(c2ccc(CCCCC[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CN1c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one?
The InChIKey is YWCCNCXIVROSMN-DETLCITQSA-N. The full InChI is InChI=1S/C26H32FNO6/c27-18-10-12-19(13-11-18)28-14-20(26(28)33)17-8-6-16(7-9-17)4-2-1-3-5-21-23(30)25(32)24(31)22(15-29)34-21/h6-13,20-25,29-32H,1-5,14-15H2/t20?,21-,22+,23-,24+,25+/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one?
1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one has a molecular weight of 473.54 g/mol, XLogP of 1.90, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one is sourced from PubChem (CID 139993052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).