[(6E)-8-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate

C14H22N2O6 — CID 90182574

IUPAC[(6E)-8-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1/C=C\C(OC(=O)NC)CC2OCOC2C1
InChIInChI=1S/C14H22N2O6/c1-3-16-14(18)22-10-5-4-9(21-13(17)15-2)6-11-12(7-10)20-8-19-11/h4-5,9-12H,3,6-8H2,1-2H3,(H,15,17)(H,16,18)/b5-4-
InChIKeyXWWAQJNEHKEKFV-PLNGDYQASA-N
MW314.34 g/mol
LogP0.92
Rot. Bonds3

About [(6E)-8-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate

[(6E)-8-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate (PubChem CID 90182574) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is [(6E)-8-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[(6E)-8-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate
PubChem CID90182574
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Name[(6E)-8-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1/C=C\C(OC(=O)NC)CC2OCOC2C1
InChIInChI=1S/C14H22N2O6/c1-3-16-14(18)22-10-5-4-9(21-13(17)15-2)6-11-12(7-10)20-8-19-11/h4-5,9-12H,3,6-8H2,1-2H3,(H,15,17)(H,16,18)/b5-4-
InChIKeyXWWAQJNEHKEKFV-PLNGDYQASA-N
XLogP0.92
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
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-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate?
The IUPAC name of [(6E)-8-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate (CID 90182574) is [(6E)-8-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate.
What is the SMILES notation for [(6E)-8-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate?
The canonical SMILES for [(6E)-8-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate is CCNC(=O)OC1/C=C\C(OC(=O)NC)CC2OCOC2C1.
What is the InChIKey of [(6E)-8-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate?
The InChIKey is XWWAQJNEHKEKFV-PLNGDYQASA-N. The full InChI is InChI=1S/C14H22N2O6/c1-3-16-14(18)22-10-5-4-9(21-13(17)15-2)6-11-12(7-10)20-8-19-11/h4-5,9-12H,3,6-8H2,1-2H3,(H,15,17)(H,16,18)/b5-4-.
What are the key properties of [(6E)-8-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate?
[(6E)-8-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate has a molecular weight of 314.34 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-8-(methylcarbamoyloxy)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate is sourced from PubChem (CID 90182574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).