CAS 18467-77-1 2,3:4,6-di-O-Isopropylidene-2-keto-L-gulonic acid (HCID 65420)

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Basic information

CAS: 18467-77-1
Standard SMILES: CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@H]3[C@@H]2O1
InChIKey: FWCBATIDXGJRMF-FLNNQWSLSA-N
Molecular formula: C12H18O7
Average molar mass: 274.27 g/mol
Monoisotopic mass: 274.10525292

Overview

Dikegulac is a member of dioxanes.

Names & identifiers

Preferred name: 2,3:4,6-di-O-Isopropylidene-2-keto-L-gulonic acid
IUPAC: (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
English name: DIKEGULAC DIHYDRAT
Molecular formula: C12H18O7
Molecular weight: 274.27

Names & synonyms

Diprogulic Acid18467-77-1Acido diprogulicoAcide diproguliqueAcidum diprogulicumDTXSID00474543981541LXDDTXCID80274542,3:4,6-Di-O-isopropylidene-2-keto-L-gulonic acidRefChem:589072242-348-8Dikegulac

Show more names

dikegulac hydrateDIKEGULAC DIHYDRATDIKEGULAC DIHYDRATEDIACETONE-2-KETOGULONICACIDOxogulonic acid diacetonideDiacetone-2-oxo-L-gulonic acid2,3,4,6-DIACETONE-2-KETOGULONIC ACIDDiprogulic acid (and its sodium salt)DIKEGULAC MONOHYDRATE PESTANAL 250 MG

Diprogulic acid [INN](-)-2,3:4,6-Di-O-isopropylidene-2-keto-L-gulonic Acid2,3:4,6-Di-O-isopropylidene-alpha-L-xylo-hexulofuranosonic acid(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acidalpha-L-xylo-2-Hexulofuranosonic acid, 2,3:4,6-bis-O-(1-methylethylidene)-Dikegulac [ISO]UNII-3981541LXDAcide diprogulique [INN-French]

Database identifiers

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 83.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 1
Heavy atoms: 19
Formal charge: 0
Complexity: 418

Experimental & physicochemical properties

Pesticides · 2 items

Plant Growth Regulators

Active substance -> EU Pesticides database: Not approved

Collision Cross Section160.6 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0047454]

Physicochemical properties

Melting point: 88 · 88-90 °C(lit.)
Boiling point: 375 ℃ · 375℃
Density: 1.281 · 1.281
Flash point: 140 ℃ · 140℃
storage temp.: 2 · 2-8°C
pka: 1.77 · 1.77±0.60(Predicted)
Henry's Law Constant: 5.2 · 5.2×1010 mol/(m3Pa) at 25℃, HSDB (2015)
FDA UNII: 3981541 LXD · 3981541LXD
EPA Substance Registry System: -2 · .alpha.-L-xylo-2-Hexulofuranosonic acid, 2,3:4,6-bis-O-(1-methylethylidene)- (18467-77-1)

Safety & regulation

Hazard information

Regulatory InformationReg. (EC) No 2076/2002

Safety data

wgk: 3
tsca: TSCA listed
hs_code: 29329990
safety_code: 22-24/25

Chemistry & industry

Uses & manufacturing

General Manufacturing Information.alpha.-L-xylo-2-Hexulofuranosonic acid, 2,3:4,6-bis-O-(1-methylethylidene)-: ACTIVE

Suppliers11 total

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]

北京秦岭医药科技有限公司010-61241352 18901327973 · [email protected]

上海腾骞生物科技有限公司021-50895067 18616507272;13681616114;15020344067 · [email protected]

深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]

Related reactions

1 records

New reaction record

HRID 227686As reactantuspto-grants-2009_07

Compound notes

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