(6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol

C8H15NO4S — CID 100979534

IUPAC(6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol
SMILESO[C@@H]1[C@@H](O)[C@@H]2SCCN2C[C@@H](O)[C@H]1O
InChIInChI=1S/C8H15NO4S/c10-4-3-9-1-2-14-8(9)7(13)6(12)5(4)11/h4-8,10-13H,1-3H2/t4-,5-,6+,7-,8+/m1/s1
InChIKeyVZMIPMDMTOIGFT-CBQIKETKSA-N
MW221.28 g/mol
LogP-2.18
Rot. Bonds

About (6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol

(6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol (PubChem CID 100979534) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is (6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol.

Molecular Properties

Compound Name(6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol
PubChem CID100979534
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name(6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol
SMILESO[C@@H]1[C@@H](O)[C@@H]2SCCN2C[C@@H](O)[C@H]1O
InChIInChI=1S/C8H15NO4S/c10-4-3-9-1-2-14-8(9)7(13)6(12)5(4)11/h4-8,10-13H,1-3H2/t4-,5-,6+,7-,8+/m1/s1
InChIKeyVZMIPMDMTOIGFT-CBQIKETKSA-N
XLogP-2.18
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-2.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol with MolForge

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine-7,8-diol
CID 73042600
(1S,6S,7S,8R)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
CID 130756850
(3S,4R,5R,6R)-1-azabicyclo[4.2.0]octane-3,4,5-triol
CID 46862440
(6R,7S,8S,8aS)-6,7,8-trihydroxy-6,7,8,8a-tetrahydro-5H-[1,3]thiazolo[3,2-a]pyridin-3-one
CID 57404475
(6R,7S,8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-6,7,8-triol
CID 11401041
(1R,7R,8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,7,8-tetrol
CID 143167608
(1R,2S,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 11252155
(2R,7R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
CID 153057468
(1S,2R,8R,8aR)-6,7-ditritio-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
CID 45040453
2,3,4,6,7,9a-hexahydro-1H-quinolizine-1,2,3-triol
CID 20821668
(1S,2S,3R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1,2,3-triol
CID 11183076
(2R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,2,8-triol
CID 57320180

Frequently Asked Questions

What is the IUPAC name of (6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol?
The IUPAC name of (6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol (CID 100979534) is (6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol.
What is the SMILES notation for (6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol?
The canonical SMILES for (6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol is O[C@@H]1[C@@H](O)[C@@H]2SCCN2C[C@@H](O)[C@H]1O.
What is the InChIKey of (6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol?
The InChIKey is VZMIPMDMTOIGFT-CBQIKETKSA-N. The full InChI is InChI=1S/C8H15NO4S/c10-4-3-9-1-2-14-8(9)7(13)6(12)5(4)11/h4-8,10-13H,1-3H2/t4-,5-,6+,7-,8+/m1/s1.
What are the key properties of (6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol?
(6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol has a molecular weight of 221.28 g/mol, XLogP of -2.18, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,8S,9R,9aS)-2,3,5,6,7,8,9,9a-octahydro-[1,3]thiazolo[3,2-a]azepine-6,7,8,9-tetrol is sourced from PubChem (CID 100979534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).