[(3aR,4S,7R,7aS)-7-methoxycarbonyloxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate

C11H14O8 — CID 101143739

IUPAC[(3aR,4S,7R,7aS)-7-methoxycarbonyloxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1C=C[C@@H](OC(=O)OC)[C@@H]2OCO[C@@H]21
InChIInChI=1S/C11H14O8/c1-14-10(12)18-6-3-4-7(19-11(13)15-2)9-8(6)16-5-17-9/h3-4,6-9H,5H2,1-2H3/t6-,7+,8+,9-
InChIKeyFILUVBLGLUCVMK-OJOKCITNSA-N
MW274.23 g/mol
LogP0.60
Rot. Bonds2

About [(3aR,4S,7R,7aS)-7-methoxycarbonyloxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate

[(3aR,4S,7R,7aS)-7-methoxycarbonyloxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate (PubChem CID 101143739) has the molecular formula C11H14O8 and a molecular weight of 274.23 g/mol. Its IUPAC name is [(3aR,4S,7R,7aS)-7-methoxycarbonyloxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate.

Molecular Properties

Compound Name[(3aR,4S,7R,7aS)-7-methoxycarbonyloxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
PubChem CID101143739
Molecular FormulaC11H14O8
Molecular Weight274.23 g/mol
Exact Mass274.07
IUPAC Name[(3aR,4S,7R,7aS)-7-methoxycarbonyloxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
SMILESCOC(=O)O[C@H]1C=C[C@@H](OC(=O)OC)[C@@H]2OCO[C@@H]21
InChIInChI=1S/C11H14O8/c1-14-10(12)18-6-3-4-7(19-11(13)15-2)9-8(6)16-5-17-9/h3-4,6-9H,5H2,1-2H3/t6-,7+,8+,9-
InChIKeyFILUVBLGLUCVMK-OJOKCITNSA-N
XLogP0.60
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7R,7aS)-7-methoxycarbonyloxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate?
The IUPAC name of [(3aR,4S,7R,7aS)-7-methoxycarbonyloxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate (CID 101143739) is [(3aR,4S,7R,7aS)-7-methoxycarbonyloxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate.
What is the SMILES notation for [(3aR,4S,7R,7aS)-7-methoxycarbonyloxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate?
The canonical SMILES for [(3aR,4S,7R,7aS)-7-methoxycarbonyloxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate is COC(=O)O[C@H]1C=C[C@@H](OC(=O)OC)[C@@H]2OCO[C@@H]21.
What is the InChIKey of [(3aR,4S,7R,7aS)-7-methoxycarbonyloxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate?
The InChIKey is FILUVBLGLUCVMK-OJOKCITNSA-N. The full InChI is InChI=1S/C11H14O8/c1-14-10(12)18-6-3-4-7(19-11(13)15-2)9-8(6)16-5-17-9/h3-4,6-9H,5H2,1-2H3/t6-,7+,8+,9-.
What are the key properties of [(3aR,4S,7R,7aS)-7-methoxycarbonyloxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate?
[(3aR,4S,7R,7aS)-7-methoxycarbonyloxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate has a molecular weight of 274.23 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7R,7aS)-7-methoxycarbonyloxy-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate is sourced from PubChem (CID 101143739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).