Clausmarin
Basic information
- CAS
67604-65-3- Standard SMILES
C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC1(C)CCC(C(C)(C)O)OC1C3- InChIKey
KQYZOQQWBTXSDF-UHFFFAOYSA-N- Molecular formula
- C24H30O5
- Average molar mass
- 398.5 g/mol
- Monoisotopic mass
- 398.20932405
Overview
Clausmarin A has been reported in Clausena heptaphylla with data available.
Names & identifiers
- Preferred name
- Clausmarin
- IUPAC
- 6-(2-hydroxypropan-2-yl)-3-methyl-14-(2-methylbut-3-en-2-yl)-2,7,16-trioxatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),11,13,17-tetraen-15-one
- English name
- clausmarin
- Molecular formula
- C24H30O5
- Molecular weight
- 398.49
Names & synonyms
Clausmarin67604-65-3Clausmarin-A8H-Dipyrano(3,2-b:3',2'-g)(1)benzopyran-8-one, 9-(1,1-dimethyl-2-propenyl)-2,3,4,4a,12,12a-hexahydro-2-(1-hydroxy-1-methylethyl)-4a-methyl-RefChem:126813Clausmarin A6-(2-hydroxypropan-2-yl)-3-methyl-14-(2-methylbut-3-en-2-yl)-2,7,16-trioxatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),11,13,17-tetraen-15-oneorb1992214SCHEMBL30870655DTXSID50986966NSC380683AKOS040734538
Show more names
Clausmarin B9-(1,1-Dimethyl-2-propenyl)-2,3,4,4a,12,12a-hexahydro-2-(1-hydroxy-1-methylethyl)-4a-methyl-8H-dipyrano[3,2-b:3',2'-g][1]benzopyran-8-one8H-Dipyrano[3,2-b:3',2'-g][1]benzopyran-8-one, 9-(1,1-dimethyl-2-propenyl)-2,3,4,4a,12,12a-hexahydro-2-(1-hydroxy-1-methylethyl)-4a-methyl-, (2R,4aR,12aR)-rel-(+)-
NSC 380683NSC-3806838H-Dipyrano(3,2-b:3',2'-g)(1)benzopyran-8-one, 2,3,4,4a,12,12a-hexahydro-9-(1,1-dimethyl-2-propenyl)-2-(1-hydroxy-1-methylethyl)-4a-methyl-T1244192-(2-Hydroxypropan-2-yl)-4a-methyl-9-(2-methylbut-3-en-2-yl)-2,3,4,4a,12,12a-hexahydro-8H-dipyrano[3,2-b:3',2'-g][1]benzopyran-8-one
Database identifiers
- CAS
67604-65-3- PubChem CID
- 49940
- DTXSID
DTXSID50986966- Nikkaji
- J152.118G
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 65 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 723
Physicochemical properties
- Boiling point
- 542.8 · 542.8±50.0 °C(Predicted)
- Density
- 1.186 · 1.186±0.06 g/cm3(Predicted)
- pka
- 14.46 · 14.46±0.29(Predicted)
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Compound notes
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