[(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate

C16H28O10 — CID 45480586

IUPAC[(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate
SMILESCO[C@H]1[C@H](OC)[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C16H28O10/c1-6-9(18)12(10(19)15(20)23-6)26-16-14(22-5)13(21-4)11(7(2)24-16)25-8(3)17/h6-7,9-16,18-20H,1-5H3/t6-,7-,9-,10+,11+,12+,13+,14-,15+,16-/m0/s1
InChIKeyQFMCJDANIUEKGZ-DPZNFSIDSA-N
MW380.39 g/mol
LogP-1.46
Rot. Bonds5

About [(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate

[(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate (PubChem CID 45480586) has the molecular formula C16H28O10 and a molecular weight of 380.39 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate
PubChem CID45480586
Molecular FormulaC16H28O10
Molecular Weight380.39 g/mol
Exact Mass380.17
IUPAC Name[(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate
SMILESCO[C@H]1[C@H](OC)[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C16H28O10/c1-6-9(18)12(10(19)15(20)23-6)26-16-14(22-5)13(21-4)11(7(2)24-16)25-8(3)17/h6-7,9-16,18-20H,1-5H3/t6-,7-,9-,10+,11+,12+,13+,14-,15+,16-/m0/s1
InChIKeyQFMCJDANIUEKGZ-DPZNFSIDSA-N
XLogP-1.46
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate (CID 45480586) is [(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate is CO[C@H]1[C@H](OC)[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate?
The InChIKey is QFMCJDANIUEKGZ-DPZNFSIDSA-N. The full InChI is InChI=1S/C16H28O10/c1-6-9(18)12(10(19)15(20)23-6)26-16-14(22-5)13(21-4)11(7(2)24-16)25-8(3)17/h6-7,9-16,18-20H,1-5H3/t6-,7-,9-,10+,11+,12+,13+,14-,15+,16-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate?
[(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate has a molecular weight of 380.39 g/mol, XLogP of -1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-4,5-dimethoxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 45480586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).