[(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate

C8H10O7 — CID 166083192

IUPAC[(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate
SMILESC[C@H]1OC2COC(=O)O[C@@H]2[C@H]1OC(=O)O
InChIInChI=1S/C8H10O7/c1-3-5(14-7(9)10)6-4(13-3)2-12-8(11)15-6/h3-6H,2H2,1H3,(H,9,10)/t3-,4?,5+,6+/m1/s1
InChIKeyQERHNAJEPFKWGU-NQAPHZHOSA-N
MW218.16 g/mol
LogP0.37
Rot. Bonds1

About [(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate

[(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate (PubChem CID 166083192) has the molecular formula C8H10O7 and a molecular weight of 218.16 g/mol. Its IUPAC name is [(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate
PubChem CID166083192
Molecular FormulaC8H10O7
Molecular Weight218.16 g/mol
Exact Mass218.04
IUPAC Name[(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate
SMILESC[C@H]1OC2COC(=O)O[C@@H]2[C@H]1OC(=O)O
InChIInChI=1S/C8H10O7/c1-3-5(14-7(9)10)6-4(13-3)2-12-8(11)15-6/h3-6H,2H2,1H3,(H,9,10)/t3-,4?,5+,6+/m1/s1
InChIKeyQERHNAJEPFKWGU-NQAPHZHOSA-N
XLogP0.37
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate with MolForge

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Related Compounds

(2-oxo-1,3-dioxolan-4-yl) hydrogen carbonate
CID 67999025
(1S,2R,6R,8R)-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dione
CID 171753799
[4-(2-oxo-1,3-dioxolan-4-yl)oxetan-2-yl] acetate
CID 139844221
(9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate
CID 130405883
4-methyl-1,3-dioxolan-2-one;oxalic acid
CID 159173945
(2-oxo-1,3-dioxolan-4-yl) 2-methylpropanoate
CID 153224535
(2-oxo-1,3-dioxolan-4-yl) 2-methylbut-2-enoate
CID 68583941
2,2-dimethylpropanoic acid;4-methyl-1,3-dioxolan-2-one
CID 158234660
(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl) (2-oxo-1,3-dioxolan-4-yl) carbonate
CID 139792570
(7R,7aR)-7-hydroxy-6,7-dimethyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3]dioxin-2-one
CID 145071276
4-methyl-1,3-dioxolan-2-one;2-methylprop-2-enoic acid
CID 68522550
(3aR,6aR)-4-[(4S)-2-oxo-1,3-dioxolan-4-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one
CID 156664204

Frequently Asked Questions

What is the IUPAC name of [(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate?
The IUPAC name of [(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate (CID 166083192) is [(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate.
What is the SMILES notation for [(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate?
The canonical SMILES for [(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate is C[C@H]1OC2COC(=O)O[C@@H]2[C@H]1OC(=O)O.
What is the InChIKey of [(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate?
The InChIKey is QERHNAJEPFKWGU-NQAPHZHOSA-N. The full InChI is InChI=1S/C8H10O7/c1-3-5(14-7(9)10)6-4(13-3)2-12-8(11)15-6/h3-6H,2H2,1H3,(H,9,10)/t3-,4?,5+,6+/m1/s1.
What are the key properties of [(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate?
[(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate has a molecular weight of 218.16 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S,7aS)-6-methyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] hydrogen carbonate is sourced from PubChem (CID 166083192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).