Basic information
- CAS
13401-64-4- Standard SMILES
c1cc2cc3c(cc2o1)OC[C@H]1c2cc4c(cc2O[C@@H]31)OCO4- InChIKey
VZDPNKZCXYBWLM-SGTLLEGYSA-N- Molecular formula
- C18H12O5
- Average molar mass
- 308.3 g/mol
- Monoisotopic mass
- 308.06847348
Overview
(1R,13R)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaene has been reported in Neorautanenia amboensis and Neorautanenia mitis with data available.
Names & identifiers
- Preferred name
- Neodulin
- IUPAC
- (1R,13R)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaene
- English name
- [6aR,12aR,(-)]-6a,12a-Dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c]furo[3,2-g][1]benzopyran
- Molecular formula
- C18H12O5
- Molecular weight
- 308.29
Names & synonyms
NeodulinEdulinRefChem:10923107,11,17,19,23-pentaoxahexacyclo(11.10.0.02,10.04,8.014,22.016,20)tricosa-2(10),3,5,8,14,16(20),21-heptaene(l)-NeodulinNSC 356827(6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c]furo[3,2-g][1]benzopyranNSC356827CHEMBL479690VZDPNKZCXYBWLM-SGTLLEGYSA-DTXSID101126692NSC-356827
Show more names
6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c]furo[3,2-g][1]benzopyran, 6a,12a-dihydro-, (6aR,12aR)-[6aR,12aR,(-)]-6a,12a-Dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c]furo[3,2-g][1]benzopyran
XN161724(6aR,12aR)-6a,12a-Dihydro-6H,9H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]furo[3,2-g][1]benzopyranInChI=1/C18H12O5/c1-2-19-13-5-14-11(3-9(1)13)18-12(7-20-14)10-4-16-17(22-8-21-16)6-15(10)23-18/h1-6,12,18H,7-8H2/t12-,18-/m0/s1
Database identifiers
- CAS
13401-64-4
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 484
Physicochemical properties
- Melting point
- 225 °C · 225 °C
- Boiling point
- 424.9 · 424.9±45.0 °C(Predicted)
- Density
- 1.464 · 1.464±0.06 g/cm3(Predicted)
Chemistry & industry
Suppliers1 total
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Additional notes
DefinitionChEBI: Neodulin is a member of pterocarpans.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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