3-(3,6,9-Trimethyldecahydro-12H-3,12-epoxypyrano(4,3-j)(1,2)benzodioxepin-10-yl)propyl hydrogen carbonate

HCID 53422

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Basic information

CAS: 71939-53-2
Standard SMILES: CC1C(CCCOC(=O)O)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@H]1[C@@]24OO3
InChIKey: AOOUMOUSAUTDFN-UQSMSEBQSA-N
Molecular formula: C19H30O7
Average molar mass: 370.4 g/mol
Monoisotopic mass: 370.19915329

Names & identifiers

Preferred name: 3-(3,6,9-Trimethyldecahydro-12H-3,12-epoxypyrano(4,3-j)(1,2)benzodioxepin-10-yl)propyl hydrogen carbonate
IUPAC: 3-[(1R,4R,5S,8R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl hydrogen carbonate

Names & synonyms

DTXSID709926453-(3,6,9-Trimethyldecahydro-12H-3,12-epoxypyrano(4,3-j)(1,2)benzodioxepin-10-yl)propyl hydrogen carbonate3-(3,6,9-Trimethyldecahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-yl)propyl hydrogen carbonateRefChem:1066662DTXCID601419711alpha-Propoxycarbonyl-dihydroartemisinine75918-39-7Carbonic acid, decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10-propyl ester (3R-(3-alpha,5a-beta,6-beta,8a-beta,9-alpha,10-alpha,12-beta,12aR*))-3-[(1R,4R,5S,8R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propyl hydrogen carbonate3-[(3R,5aR,6S,8aR,12S,12aR)-3,6,9-Trimethyldecahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-yl]propyl hydrogen carbonate

Database identifiers

CAS: 71939-53-2、75918-39-7
PubChem CID: 53422
DTXSID: DTXSID70992645

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 83.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 26
Formal charge: 0
Complexity: 554

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