(4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one

C8H12FNO5 — CID 122366436

IUPAC(4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
SMILESO=C1OC[C@@H](F)[C@H]2[C@H](O)[C@@H](O)[C@H](CO)N12
InChIInChI=1S/C8H12FNO5/c9-3-2-15-8(14)10-4(1-11)6(12)7(13)5(3)10/h3-7,11-13H,1-2H2/t3-,4+,5+,6+,7+/m1/s1
InChIKeyZGGPURGFZBXZHN-JAIWFUSLSA-N
MW221.18 g/mol
LogP-1.76
Rot. Bonds1

About (4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one

(4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one (PubChem CID 122366436) has the molecular formula C8H12FNO5 and a molecular weight of 221.18 g/mol. Its IUPAC name is (4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one.

Molecular Properties

Compound Name(4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
PubChem CID122366436
Molecular FormulaC8H12FNO5
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name(4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
SMILESO=C1OC[C@@H](F)[C@H]2[C@H](O)[C@@H](O)[C@H](CO)N12
InChIInChI=1S/C8H12FNO5/c9-3-2-15-8(14)10-4(1-11)6(12)7(13)5(3)10/h3-7,11-13H,1-2H2/t3-,4+,5+,6+,7+/m1/s1
InChIKeyZGGPURGFZBXZHN-JAIWFUSLSA-N
XLogP-1.76
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one with MolForge

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Related Compounds

(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 10632038
(5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 46900335
(5R,6S,7S,8R,8aR)-6-fluoro-5,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172445668
(5R,6R,7S,8R,8aR)-6-fluoro-5,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172446513
Gaemvfbcszkqaj-rwopyejcsa-
CID 11413061
(6S,7R,8R,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 14890688
(5R,6S,7S,8S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 117906903
(6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 135041943
(1R,5R,6R,7S,8aR)-6,7-dihydroxy-5-(hydroxymethyl)-1-pentylhexahydro-3H-oxazolo[3,4-a]pyridin-3-one
CID 168353676
(4R,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
CID 122366443
Gaemvfbcszkqaj-qzabapfnsa-
CID 11264187
(6S,7R,8S,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 54753457

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one?
The IUPAC name of (4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one (CID 122366436) is (4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one.
What is the SMILES notation for (4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one?
The canonical SMILES for (4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one is O=C1OC[C@@H](F)[C@H]2[C@H](O)[C@@H](O)[C@H](CO)N12.
What is the InChIKey of (4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one?
The InChIKey is ZGGPURGFZBXZHN-JAIWFUSLSA-N. The full InChI is InChI=1S/C8H12FNO5/c9-3-2-15-8(14)10-4(1-11)6(12)7(13)5(3)10/h3-7,11-13H,1-2H2/t3-,4+,5+,6+,7+/m1/s1.
What are the key properties of (4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one?
(4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one has a molecular weight of 221.18 g/mol, XLogP of -1.76, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,6S,7S)-4-fluoro-5,6-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one is sourced from PubChem (CID 122366436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).