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

C12H19NO5 — CID 90182610

IUPAC[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate
SMILESCNC(=O)OC1/C=C\C(OC)CC2OCOC2C1
InChIInChI=1S/C12H19NO5/c1-13-12(14)18-9-4-3-8(15-2)5-10-11(6-9)17-7-16-10/h3-4,8-11H,5-7H2,1-2H3,(H,13,14)/b4-3-
InChIKeyRSWCNKCFHLWZBV-ARJAWSKDSA-N
MW257.29 g/mol
LogP0.82
Rot. Bonds2

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

[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate (PubChem CID 90182610) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate
PubChem CID90182610
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate
SMILESCNC(=O)OC1/C=C\C(OC)CC2OCOC2C1
InChIInChI=1S/C12H19NO5/c1-13-12(14)18-9-4-3-8(15-2)5-10-11(6-9)17-7-16-10/h3-4,8-11H,5-7H2,1-2H3,(H,13,14)/b4-3-
InChIKeyRSWCNKCFHLWZBV-ARJAWSKDSA-N
XLogP0.82
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate?
The IUPAC name of [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate (CID 90182610) is [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate.
What is the SMILES notation for [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate?
The canonical SMILES for [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate is CNC(=O)OC1/C=C\C(OC)CC2OCOC2C1.
What is the InChIKey of [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate?
The InChIKey is RSWCNKCFHLWZBV-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H19NO5/c1-13-12(14)18-9-4-3-8(15-2)5-10-11(6-9)17-7-16-10/h3-4,8-11H,5-7H2,1-2H3,(H,13,14)/b4-3-.
What are the key properties of [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate?
[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate has a molecular weight of 257.29 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate is sourced from PubChem (CID 90182610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).