(4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one

C9H13NO4 — CID 101394619

IUPAC(4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one
SMILESO=C1O[C@H]2CCN3C[C@@H](O)[C@@H](O)[C@@H]1[C@@H]23
InChIInChI=1S/C9H13NO4/c11-4-3-10-2-1-5-7(10)6(8(4)12)9(13)14-5/h4-8,11-12H,1-3H2/t4-,5+,6+,7-,8-/m1/s1
InChIKeyHXENLFZTMNNZHP-DWOUCZDBSA-N
MW199.21 g/mol
LogP-1.66
Rot. Bonds

About (4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one

(4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one (PubChem CID 101394619) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one.

Molecular Properties

Compound Name(4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one
PubChem CID101394619
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one
SMILESO=C1O[C@H]2CCN3C[C@@H](O)[C@@H](O)[C@@H]1[C@@H]23
InChIInChI=1S/C9H13NO4/c11-4-3-10-2-1-5-7(10)6(8(4)12)9(13)14-5/h4-8,11-12H,1-3H2/t4-,5+,6+,7-,8-/m1/s1
InChIKeyHXENLFZTMNNZHP-DWOUCZDBSA-N
XLogP-1.66
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,7R,8S,11R)-8-hydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one
CID 11412762
(4S,7S,8R,11S)-8-hydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one
CID 11074053
(1S,8R,8aR)-1,8-dihydroxyspiro[3,5,6,7,8,8a-hexahydro-1H-indolizine-2,5'-oxolane]-2'-one
CID 59125277
methyl (1S,2S,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
CID 11348479
methyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
CID 101157646
(1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
CID 101157647
8,9-Dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one
CID 130148179

Frequently Asked Questions

What is the IUPAC name of (4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one?
The IUPAC name of (4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one (CID 101394619) is (4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one.
What is the SMILES notation for (4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one?
The canonical SMILES for (4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one is O=C1O[C@H]2CCN3C[C@@H](O)[C@@H](O)[C@@H]1[C@@H]23.
What is the InChIKey of (4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one?
The InChIKey is HXENLFZTMNNZHP-DWOUCZDBSA-N. The full InChI is InChI=1S/C9H13NO4/c11-4-3-10-2-1-5-7(10)6(8(4)12)9(13)14-5/h4-8,11-12H,1-3H2/t4-,5+,6+,7-,8-/m1/s1.
What are the key properties of (4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one?
(4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one has a molecular weight of 199.21 g/mol, XLogP of -1.66, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,8S,9R,11S)-8,9-dihydroxy-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one is sourced from PubChem (CID 101394619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).