[(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate

C16H24O8 — CID 56926708

IUPAC[(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
SMILESCO[C@@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIInChI=1S/C16H24O8/c1-9(17)22-8-10-7-11(19-4)13-14(12(10)18)24-16(3,21-6)15(2,20-5)23-13/h7,11,13-14H,8H2,1-6H3/t11-,13+,14+,15-,16-/m1/s1
InChIKeyJEELIVKAMVYZTM-DZQJYWQESA-N
MW344.36 g/mol
LogP0.58
Rot. Bonds5

About [(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate

[(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate (PubChem CID 56926708) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is [(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
PubChem CID56926708
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name[(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
SMILESCO[C@@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIInChI=1S/C16H24O8/c1-9(17)22-8-10-7-11(19-4)13-14(12(10)18)24-16(3,21-6)15(2,20-5)23-13/h7,11,13-14H,8H2,1-6H3/t11-,13+,14+,15-,16-/m1/s1
InChIKeyJEELIVKAMVYZTM-DZQJYWQESA-N
XLogP0.58
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate?
The IUPAC name of [(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate (CID 56926708) is [(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate is CO[C@@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12.
What is the InChIKey of [(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate?
The InChIKey is JEELIVKAMVYZTM-DZQJYWQESA-N. The full InChI is InChI=1S/C16H24O8/c1-9(17)22-8-10-7-11(19-4)13-14(12(10)18)24-16(3,21-6)15(2,20-5)23-13/h7,11,13-14H,8H2,1-6H3/t11-,13+,14+,15-,16-/m1/s1.
What are the key properties of [(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate?
[(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate has a molecular weight of 344.36 g/mol, XLogP of 0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4aR,8R,8aS)-2,3,8-trimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate is sourced from PubChem (CID 56926708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).