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

C13H21NO5 — CID 90183039

IUPAC[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1/C=C\C(OC)CC2OCOC2C1
InChIInChI=1S/C13H21NO5/c1-3-14-13(15)19-10-5-4-9(16-2)6-11-12(7-10)18-8-17-11/h4-5,9-12H,3,6-8H2,1-2H3,(H,14,15)/b5-4-
InChIKeySVKLNBLZVOLZRD-PLNGDYQASA-N
MW271.31 g/mol
LogP1.21
Rot. Bonds3

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

[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate (PubChem CID 90183039) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate
PubChem CID90183039
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1/C=C\C(OC)CC2OCOC2C1
InChIInChI=1S/C13H21NO5/c1-3-14-13(15)19-10-5-4-9(16-2)6-11-12(7-10)18-8-17-11/h4-5,9-12H,3,6-8H2,1-2H3,(H,14,15)/b5-4-
InChIKeySVKLNBLZVOLZRD-PLNGDYQASA-N
XLogP1.21
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.21
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-ethylcarbamate?
The IUPAC name of [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate (CID 90183039) is [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate.
What is the SMILES notation for [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate?
The canonical SMILES for [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate is CCNC(=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-ethylcarbamate?
The InChIKey is SVKLNBLZVOLZRD-PLNGDYQASA-N. The full InChI is InChI=1S/C13H21NO5/c1-3-14-13(15)19-10-5-4-9(16-2)6-11-12(7-10)18-8-17-11/h4-5,9-12H,3,6-8H2,1-2H3,(H,14,15)/b5-4-.
What are the key properties of [(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate?
[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-ethylcarbamate has a molecular weight of 271.31 g/mol, XLogP of 1.21, 3 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-ethylcarbamate is sourced from PubChem (CID 90183039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).