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methyl 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

methyl 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

CAS: 10019-60-0

Formula: C14H18O8

SMILES: COC(=O)C1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

IUPAC: methyl 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate

InChI: InChI=1S/C14H18O8/c1-20-13(19)7-4-2-3-5-8(7)21-14-12(18)11(17)10(16)9(6-15)22-14/h2-5,9-12,14-18H,6H2,1H3/t9-,10+,11+,12-,14-/m1/s1

Composition: C (53.50%), H (5.77%), O (40.72%)

Molar Mass: 314.29

Atom Count: 40

Heavy Atom Count: 22

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 5
Exact Mass 314.10016754
Formal Charge 0
FSP3 0.5
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 7
Hydrogen Bond Donor Count 4
InChIKey ONKIQNFPVXNOBV-YGEZULPYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 72.21
Topological Polar Surface Area 125.68
Polarizability 29.13
Ring Count 2
Rotatable Bond Count 5

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