4,7,10-Trimethyl-3,4,6,7,8,8a,9,10-octahydro-12H-pyrano[4,3-j][1,2]benzodioxepin-10-ol

HCID 72415

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Basic information

CAS: 126189-95-5
Standard SMILES: C[C@@H]1CC2=C[C@@H](C)COOC23CO[C@](C)(O)CC3C1
InChIKey: NFHMBUNSGVNWDK-LMXFHCPWSA-N
Molecular formula: C15H24O4
Average molar mass: 268.35 g/mol
Monoisotopic mass: 268.16745924

Names & identifiers

Preferred name: 4,7,10-Trimethyl-3,4,6,7,8,8a,9,10-octahydro-12H-pyrano[4,3-j][1,2]benzodioxepin-10-ol
IUPAC: (4S,8S,12R)-4,8,12-trimethyl-3,14,15-trioxatricyclo[8.5.0.01,6]pentadec-10-en-4-ol
English name: deoxoartemisinin
Molecular formula: C15H24O4
Molecular weight: 268.35

Names & synonyms

DTXSID60925442(4R,7S,10S)-4,7,10-Trimethyl-3,4,6,7,8,8a,9,10-octahydro-12H-pyrano[4,3-j][1,2]benzodioxepin-10-ol4,7,10-Trimethyl-3,4,6,7,8,8a,9,10-octahydro-12H-pyrano[4,3-j][1,2]benzodioxepin-10-oldeoxoartemisininNaproxen Impurity 45Artemisinin impurity 12(3R,9R,10aR,10bR)-Decahydro-3α,6β,9-trimethyl-10aH-9β,10bβ-epidioxypyrano[4,3,2-jk][2]benzoxepin3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin, decahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,12R,12aR)-

Database identifiers

CAS: 126189-95-5
PubChem CID: 72415
DTXSID: DTXSID60925442

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 47.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 19
Formal charge: 0
Complexity: 394

Chemistry & industry

Suppliers4 total

成都普睿法药物研发有限公司82633860 18982077548 · [email protected]

成都普瑞法科技开发有限公司+86-28-82633860; +86-18080483897 · [email protected]

上海莫奇生物科技有限公司13341702378 · [email protected]

湖北清北云研医药科技有限责任公司18162595016; 18162595016 · [email protected]

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