A1H3V

(3~{a}~{R},4~{R},5~{R},6~{R},7~{a}~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-1,3-benzoxazol-2-one

Created: 2024-02-07
Last modified:  2024-05-15

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Chemical Details

Formal Charge0
Atom Count27
Chiral Atom Count5
Bond Count28
Aromatic Bond Count0
2D diagram of A1H3V
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Chemical Component Summary

Name(3~{a}~{R},4~{R},5~{R},6~{R},7~{a}~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-1,3-benzoxazol-2-one
Synonymsalpha-1,2-cyclophellitol analogue
Systematic Name (OpenEye OEToolkits)(3~{a}~{R},4~{R},5~{R},6~{R},7~{a}~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-1,3-benzoxazol-2-one
FormulaC8 H13 N O5
Molecular Weight203.193
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC[CH]1C[CH]2OC(=O)N[CH]2[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7C1C(C(C(C2C1OC(=O)N2)O)O)CO
Canonical SMILESCACTVS3.385 OC[C@H]1C[C@@H]2OC(=O)N[C@@H]2[C@@H](O)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 C1[C@@H]([C@H]([C@@H]([C@@H]2[C@H]1OC(=O)N2)O)O)CO
InChIInChI1.06 InChI=1S/C8H13NO5/c10-2-3-1-4-5(7(12)6(3)11)9-8(13)14-4/h3-7,10-12H,1-2H2,(H,9,13)/t3-,4+,5+,6-,7-/m1/s1
InChIKeyInChI1.06 MSEYXKZOSYTDQB-VOQCIKJUSA-N

Related Resource References

Resource NameReference
PubChem 640418