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(2aR,4aS,5R,8S,8aS,8bS,9R)-Octahydro-2a,9-dihydroxy-8b-methyl-9-(1-methylethyl)-5,8-methano-1,7-dioxacyclopent(cd)azulene-2,6-dione

HCID 539764
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

CAS
70219-70-4
Standard SMILES
CC(C)C1(O)C2OC(=O)C1C1CCC3(O)C(=O)OC2C13C
InChIKey
FYQZIUWOAGROCR-UHFFFAOYSA-N
Molecular formula
C15H20O6
Average molar mass
296.31 g/mol
Monoisotopic mass
296.12598835

Names & identifiers

Preferred name
(2aR,4aS,5R,8S,8aS,8bS,9R)-Octahydro-2a,9-dihydroxy-8b-methyl-9-(1-methylethyl)-5,8-methano-1,7-dioxacyclopent(cd)azulene-2,6-dione
IUPAC
4,13-dihydroxy-12-methyl-13-propan-2-yl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione
English name
(2aR,9R)-2a,3,4,4aα,5,8,8aα,8b-Octahydro-2aα,9-dihydroxy-8bα-methyl-9-(1-methylethyl)-5α,8α-methano-1,7-dioxacyclopent[cd]azulene-2,6-dione
Molecular formula
C15H20O6
Molecular weight
296.32

Names & synonyms

(2aR,4aS,5R,8S,8aS,8bS,9R)-Octahydro-2a,9-dihydroxy-8b-methyl-9-(1-methylethyl)-5,8-methano-1,7-dioxacyclopent[cd]azulene-2,6-dione70219-70-4(2aR,4aS,5R,8S,8aS,8bS,9R)-Octahydro-2a,9-dihydroxy-8b-methyl-9-(1-methylethyl)-5,8-methano-1,7-dioxacyclopent(cd)azulene-2,6-dioneRefChem:206345FYQZIUWOAGROCR-UHFFFAOYSA-NDTXSID9011025095,8-Methano-1,7-dioxacyclopent[cd]azulene-2,6-dione, octahydro-2a,9-dihydroxy-8b-methyl-9-(1-methylethyl)-, [2aR-(2a.alpha.,4a.alpha.,5.alpha.,8.alpha.,8a.alpha.,8b.alpha.,9R*)]-(2aR,9R)-2a,3,4,4aα,5,8,8aα,8b-Octahydro-2aα,9-dihydroxy-8bα-methyl-9-(1-methylethyl)-5α,8α-methano-1,7-dioxacyclopent[cd]azulene-2,6-dione

Database identifiers

CAS
70219-70-4
PubChem CID
539764
DTXSID
DTXSID901102509

Properties

Computed structural properties

XLogP
0.6
Topological polar surface area
93.1 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
1
Heavy atoms
21
Formal charge
0
Complexity
558

Physicochemical properties

Melting point
256 °C · 256 °C
Boiling point
406.105 · 406.105±44.00 °C(Press: 760.00 Torr)(predicted)
Density
1.461 · 1.461±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka
12.566 · 12.566±0.60(predicted)

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Compound notes

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