{(1S,3S,6S,8S,9S)-1-[(6-O-Benzoyl-β-D-Glucopyranosyl)Oxy]-8-Methoxy-6-Methyl-7-Oxatricyclo[4.3.0.0~3,9~]Non-9-Yl}Methyl Benzoate

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Properties Simple | Detailed

Formula C31H36O11
IUPAC Name [(2r,3r,4s,5r,6s)-6-[(1s,3z,4r)-1-benzoyloxy-3-(methoxymethylene)-4-(3-oxobutyl)cyclopentoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl benzoate
Molecular Mass 584.611 g·mol−1
Heat of Formation -1767.5 ± 16.7 kJ·mol−1
Dipole Moment 3.42 ± 1.08 D
Volume 678.15 Å 3
Surface Area 490.94 Å 2
HOMO Energy -8.75 ± 0.55 eV
LUMO Energy -0.53 ± eV
Point Group Symmetry C1
InChIKey ZKFBCYMWVIIMGH-BODGWGADSA-N
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Elements H C O