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

C11H17NO5 — CID 90182584

IUPAC[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate
SMILESCNC(=O)OC1/C=C\C(O)CC2OCOC2C1
InChIInChI=1S/C11H17NO5/c1-12-11(14)17-8-3-2-7(13)4-9-10(5-8)16-6-15-9/h2-3,7-10,13H,4-6H2,1H3,(H,12,14)/b3-2-
InChIKeyPDRFSIJIZWAFCN-IHWYPQMZSA-N
MW243.26 g/mol
LogP0.16
Rot. Bonds1

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

[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate (PubChem CID 90182584) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is [(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate
PubChem CID90182584
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate
SMILESCNC(=O)OC1/C=C\C(O)CC2OCOC2C1
InChIInChI=1S/C11H17NO5/c1-12-11(14)17-8-3-2-7(13)4-9-10(5-8)16-6-15-9/h2-3,7-10,13H,4-6H2,1H3,(H,12,14)/b3-2-
InChIKeyPDRFSIJIZWAFCN-IHWYPQMZSA-N
XLogP0.16
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.16
H-Bond Donors ≤ 52
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-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate?
The IUPAC name of [(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate (CID 90182584) is [(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate.
What is the SMILES notation for [(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate?
The canonical SMILES for [(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate is CNC(=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] N-methylcarbamate?
The InChIKey is PDRFSIJIZWAFCN-IHWYPQMZSA-N. The full InChI is InChI=1S/C11H17NO5/c1-12-11(14)17-8-3-2-7(13)4-9-10(5-8)16-6-15-9/h2-3,7-10,13H,4-6H2,1H3,(H,12,14)/b3-2-.
What are the key properties of [(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate?
[(6E)-8-hydroxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] N-methylcarbamate has a molecular weight of 243.26 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 5 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] N-methylcarbamate is sourced from PubChem (CID 90182584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).