(2S,3R,3aS,7aR)-2-(1,3-Benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,7a-dimethoxy-3-methyl-5-(2-propen-1-yl)-6(2H)-benzofuranone

HCID 442885CAS 99340-07-5
Substructure searchFind similar structures

Basic information

Standard SMILES
C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)O[C@]2(OC)CC1=O
InChIKey
YVRYZXAHRGGELT-MZNUGIIHSA-N
Molecular formula
C21H24O6
Average molar mass
372.4 g/mol
Monoisotopic mass
372.15728849

Overview

Kadsurin A is a member of benzodioxoles.

Names & identifiers

Preferred name
(2S,3R,3aS,7aR)-2-(1,3-Benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,7a-dimethoxy-3-methyl-5-(2-propen-1-yl)-6(2H)-benzofuranone
IUPAC
(2S,3R,3aS,7aR)-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-one
English name
Kadsurin A
Molecular formula
C21H24O6
Molecular weight
372.41

Names & synonyms

Kadsurin A99340-07-5DTXSID50331992(2S,3R,3aS,7aR)-5-allyl-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-3,7-dihydro-2H-benzofuran-6-oneRefChem:1049987DTXCID30283086(2S,3R,3aS,7aR)-2-(1,3-Benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,7a-dimethoxy-3-methyl-5-(2-propen-1-yl)-6(2H)-benzofuranoneCHEMBL37432(2S,3R,3aS,7aR)-2-(1,3-benzodioxol-5-yl)-3a,7a-dimethoxy-3-methyl-5-prop-2-enyl-3,7-dihydro-2H-1-benzofuran-6-oneC10640AC1L9DKWCHEBI:6098
Show more names
Reaxys ID: 4575364(2S,3R,3aS,7aR)-2-(1,3-Benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,7a-dimethoxy-3-methyl-5-(2-propenyl)-6(2H)-benzofuranone6(2H)-Benzofuranone, 2-(1,3-benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,7a-dimethoxy-3-methyl-5-(2-propen-1-yl)-, (2S,3R,3aS,7aR)-
SCHEMBL29477345HY-N3436ZINC04098815AKOS032948266NCGC00347709-026(2H)-Benzofuranone,2-(1,3-benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,7a-dimethoxy-3-methyl-5-(2-propenyl)-, (2S,3R,3aS,7aR)-XK178298NP-013719

Database identifiers

CAS
99340-07-5
PubChem CID
442885
DTXSID
DTXSID50331992
ChEMBL
CHEMBL37432
ChEBI
CHEBI:6098
Nikkaji
J710.295J

Properties

Computed structural properties

XLogP
2.5
Topological polar surface area
63.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
5
Heavy atoms
27

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

storage temp.
-20 °C · -20°C
form
solid
biological source
plant
Major Application
metabolomicsvitamins, nutraceuticals, and natural products
InChI
1S/C21H24O6/c1-5-6-15-10-20(23-3)13(2)19(27-21(20,24-4)11-16(15)22)14-7-8-17-18(9-14)26-12-25-17/h5,7-10,13,19H,1,6,11-12H2,2-4H3/t13-,19+,20+,21-/m1/s1
InChIKey
YVRYZXAHRGGELT-MZNUGIIHSA-N

Safety & regulation

Safety data

wgk
WGK 3
Storage Class
11 - Combustible Solids

Chemistry & industry

Applications

UsesIt is a natural product derived from plant source th at finds application in compound screening libraries, metabolomics, phytochemical, and pharmaceutical research.

Suppliers24 total

陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]

Additional notes

DefinitionChEBI: Kadsurin A is a member of benzodioxoles.

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