(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide

C7H13NO3S — CID 178199509

IUPAC(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide
SMILESO=S1(=O)CC[C@H]2NCCO[C@H]2C1
InChIInChI=1S/C7H13NO3S/c9-12(10)4-1-6-7(5-12)11-3-2-8-6/h6-8H,1-5H2/t6-,7+/m1/s1
InChIKeyXRRKIHHUUPNLCC-RQJHMYQMSA-N
MW191.25 g/mol
LogP-0.84
Rot. Bonds

About (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide

(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide (PubChem CID 178199509) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide.

Molecular Properties

Compound Name(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide
PubChem CID178199509
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide
SMILESO=S1(=O)CC[C@H]2NCCO[C@H]2C1
InChIInChI=1S/C7H13NO3S/c9-12(10)4-1-6-7(5-12)11-3-2-8-6/h6-8H,1-5H2/t6-,7+/m1/s1
InChIKeyXRRKIHHUUPNLCC-RQJHMYQMSA-N
XLogP-0.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide with MolForge

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Related Compounds

(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrano[3,4-b][1,4]oxazine;hydrochloride
CID 112756865
2-oxa-5-azabicyclo[4.1.0]heptane;hydrochloride
CID 54595647
(4aS,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]oxazine
CID 92720099
(4aR)-2,3,4a,5,6,7,8,8a-octahydro-1H-pyrido[3,4-b][1,4]oxazine
CID 134179838
(6R)-2-oxa-5-azabicyclo[4.1.0]heptane
CID 174100018
7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide
CID 21498592
6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;dihydrochloride
CID 146675358
3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b][1,4]oxazine;hydrochloride
CID 77232572
(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b][1,4]oxazine;hydrochloride
CID 146154961
(4aS,7aR)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b][1,4]oxazine;dihydrochloride
CID 22857293
3-(1,3-oxazolidin-2-ylmethyl)thiane 1,1-dioxide
CID 117225725
2,3,4,5a,6,8,9,9a-octahydro-1H-thiopyrano[3,4-b][1,4]thiazepine 5,7,7-trioxide
CID 66219017

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide?
The IUPAC name of (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide (CID 178199509) is (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide.
What is the SMILES notation for (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide?
The canonical SMILES for (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide is O=S1(=O)CC[C@H]2NCCO[C@H]2C1.
What is the InChIKey of (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide?
The InChIKey is XRRKIHHUUPNLCC-RQJHMYQMSA-N. The full InChI is InChI=1S/C7H13NO3S/c9-12(10)4-1-6-7(5-12)11-3-2-8-6/h6-8H,1-5H2/t6-,7+/m1/s1.
What are the key properties of (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide?
(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide has a molecular weight of 191.25 g/mol, XLogP of -0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydrothiopyrano[3,4-b][1,4]oxazine 6,6-dioxide is sourced from PubChem (CID 178199509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).