[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] methyl carbonate

C11H16O6 — CID 90182598

IUPAC[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] methyl carbonate
SMILESCOC(=O)OC1/C=C\C(O)CC2OCOC2C1
InChIInChI=1S/C11H16O6/c1-14-11(13)17-8-3-2-7(12)4-9-10(5-8)16-6-15-9/h2-3,7-10,12H,4-6H2,1H3/b3-2-
InChIKeyLKIDTEIZQAIQCJ-IHWYPQMZSA-N
MW244.24 g/mol
LogP0.59
Rot. Bonds1

About [(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] methyl carbonate

[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] methyl carbonate (PubChem CID 90182598) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is [(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] methyl carbonate.

Molecular Properties

Compound Name[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] methyl carbonate
PubChem CID90182598
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] methyl carbonate
SMILESCOC(=O)OC1/C=C\C(O)CC2OCOC2C1
InChIInChI=1S/C11H16O6/c1-14-11(13)17-8-3-2-7(12)4-9-10(5-8)16-6-15-9/h2-3,7-10,12H,4-6H2,1H3/b3-2-
InChIKeyLKIDTEIZQAIQCJ-IHWYPQMZSA-N
XLogP0.59
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] methyl carbonate?
The IUPAC name of [(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] methyl carbonate (CID 90182598) is [(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] methyl carbonate.
What is the SMILES notation for [(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] methyl carbonate?
The canonical SMILES for [(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] methyl carbonate is COC(=O)OC1/C=C\C(O)CC2OCOC2C1.
What is the InChIKey of [(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] methyl carbonate?
The InChIKey is LKIDTEIZQAIQCJ-IHWYPQMZSA-N. The full InChI is InChI=1S/C11H16O6/c1-14-11(13)17-8-3-2-7(12)4-9-10(5-8)16-6-15-9/h2-3,7-10,12H,4-6H2,1H3/b3-2-.
What are the key properties of [(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] methyl carbonate?
[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] methyl carbonate has a molecular weight of 244.24 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] methyl carbonate is sourced from PubChem (CID 90182598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).