Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017907

Phytochemical name: (2R,3S,4R,5S)-2-[(4-hydroxyphenyl)methyl]oxane-2,3,4,5-tetrol

Synonymous chemical names:
(2R,3S,4R,5S)-2-[(4-hydroxyphenyl)methyl]oxane-2,3,4,5-tetrol

External chemical identifiers:
CID:CID_101042496

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Chemical structure information

SMILES:
O[C@H]1CO[C@]([C@H]([C@@H]1O)O)(O)Cc1ccc(cc1)O

InChI:
InChI=1S/C12H16O6/c13-8-3-1-7(2-4-8)5-12(17)11(16)10(15)9(14)6-18-12/h1-4,9-11,13-17H,5-6H2/t9-,10+,11-,12+/m0/s1

InChIKey:
GRBCBNKTEOKAFL-WHOHXGKFSA-N

DeepSMILES:
O[C@H]CO[C@][C@H][C@@H]6O))O))O)Ccccccc6))O

Functional groups:
CO, CO[C@@](C)(O)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(CC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: 1-hydroxy-2-unsubstituted benzenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.598

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Chemical structure download