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

C23H27NO6 — CID 139993053

IUPAC1-phenyl-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one
SMILESO=C1C(c2ccc(CC[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CN1c1ccccc1
InChIInChI=1S/C23H27NO6/c25-13-19-21(27)22(28)20(26)18(30-19)11-8-14-6-9-15(10-7-14)17-12-24(23(17)29)16-4-2-1-3-5-16/h1-7,9-10,17-22,25-28H,8,11-13H2/t17?,18-,19+,20-,21+,22+/m0/s1
InChIKeyOLCGQBNHRRYEGY-ACIGZRQVSA-N
MW413.47 g/mol
LogP0.59
Rot. Bonds6

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

1-phenyl-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one (PubChem CID 139993053) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-phenyl-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name1-phenyl-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one
PubChem CID139993053
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name1-phenyl-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one
SMILESO=C1C(c2ccc(CC[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CN1c1ccccc1
InChIInChI=1S/C23H27NO6/c25-13-19-21(27)22(28)20(26)18(30-19)11-8-14-6-9-15(10-7-14)17-12-24(23(17)29)16-4-2-1-3-5-16/h1-7,9-10,17-22,25-28H,8,11-13H2/t17?,18-,19+,20-,21+,22+/m0/s1
InChIKeyOLCGQBNHRRYEGY-ACIGZRQVSA-N
XLogP0.59
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one?
The IUPAC name of 1-phenyl-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one (CID 139993053) is 1-phenyl-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one.
What is the SMILES notation for 1-phenyl-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one?
The canonical SMILES for 1-phenyl-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one is O=C1C(c2ccc(CC[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CN1c1ccccc1.
What is the InChIKey of 1-phenyl-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one?
The InChIKey is OLCGQBNHRRYEGY-ACIGZRQVSA-N. The full InChI is InChI=1S/C23H27NO6/c25-13-19-21(27)22(28)20(26)18(30-19)11-8-14-6-9-15(10-7-14)17-12-24(23(17)29)16-4-2-1-3-5-16/h1-7,9-10,17-22,25-28H,8,11-13H2/t17?,18-,19+,20-,21+,22+/m0/s1.
What are the key properties of 1-phenyl-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one?
1-phenyl-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one has a molecular weight of 413.47 g/mol, XLogP of 0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one is sourced from PubChem (CID 139993053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).