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

C14H20O8 — CID 90182502

IUPAC[(6E)-5-ethoxycarbonyloxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] methyl carbonate
SMILESCCOC(=O)OC1/C=C\C(OC(=O)OC)CC2OCOC2C1
InChIInChI=1S/C14H20O8/c1-3-18-14(16)22-10-5-4-9(21-13(15)17-2)6-11-12(7-10)20-8-19-11/h4-5,9-12H,3,6-8H2,1-2H3/b5-4-
InChIKeyCEZAIKVPFLUBDF-PLNGDYQASA-N
MW316.31 g/mol
LogP1.77
Rot. Bonds3

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

[(6E)-5-ethoxycarbonyloxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] methyl carbonate (PubChem CID 90182502) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is [(6E)-5-ethoxycarbonyloxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] methyl carbonate.

Molecular Properties

Compound Name[(6E)-5-ethoxycarbonyloxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] methyl carbonate
PubChem CID90182502
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Name[(6E)-5-ethoxycarbonyloxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] methyl carbonate
SMILESCCOC(=O)OC1/C=C\C(OC(=O)OC)CC2OCOC2C1
InChIInChI=1S/C14H20O8/c1-3-18-14(16)22-10-5-4-9(21-13(15)17-2)6-11-12(7-10)20-8-19-11/h4-5,9-12H,3,6-8H2,1-2H3/b5-4-
InChIKeyCEZAIKVPFLUBDF-PLNGDYQASA-N
XLogP1.77
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.77
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 [(6E)-5-ethoxycarbonyloxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] methyl carbonate?
The IUPAC name of [(6E)-5-ethoxycarbonyloxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] methyl carbonate (CID 90182502) is [(6E)-5-ethoxycarbonyloxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] methyl carbonate.
What is the SMILES notation for [(6E)-5-ethoxycarbonyloxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] methyl carbonate?
The canonical SMILES for [(6E)-5-ethoxycarbonyloxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] methyl carbonate is CCOC(=O)OC1/C=C\C(OC(=O)OC)CC2OCOC2C1.
What is the InChIKey of [(6E)-5-ethoxycarbonyloxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] methyl carbonate?
The InChIKey is CEZAIKVPFLUBDF-PLNGDYQASA-N. The full InChI is InChI=1S/C14H20O8/c1-3-18-14(16)22-10-5-4-9(21-13(15)17-2)6-11-12(7-10)20-8-19-11/h4-5,9-12H,3,6-8H2,1-2H3/b5-4-.
What are the key properties of [(6E)-5-ethoxycarbonyloxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] methyl carbonate?
[(6E)-5-ethoxycarbonyloxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] methyl carbonate has a molecular weight of 316.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-5-ethoxycarbonyloxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-8-yl] methyl carbonate is sourced from PubChem (CID 90182502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).