[(2E)-6,7-dihydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-iodocarbamate

C11H17IN2O6 — CID 166646354

IUPAC[(2E)-6,7-dihydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-iodocarbamate
SMILESCNC(=O)OC1/C=C\C(OC(=O)NI)CC(O)C(O)C1
InChIInChI=1S/C11H17IN2O6/c1-13-10(17)19-6-2-3-7(20-11(18)14-12)5-9(16)8(15)4-6/h2-3,6-9,15-16H,4-5H2,1H3,(H,13,17)(H,14,18)/b3-2-
InChIKeyLCWVKJKSGGSMFE-IHWYPQMZSA-N
MW400.17 g/mol
LogP0.23
Rot. Bonds2

About [(2E)-6,7-dihydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-iodocarbamate

[(2E)-6,7-dihydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-iodocarbamate (PubChem CID 166646354) has the molecular formula C11H17IN2O6 and a molecular weight of 400.17 g/mol. Its IUPAC name is [(2E)-6,7-dihydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-iodocarbamate.

Molecular Properties

Compound Name[(2E)-6,7-dihydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-iodocarbamate
PubChem CID166646354
Molecular FormulaC11H17IN2O6
Molecular Weight400.17 g/mol
Exact Mass400.01
IUPAC Name[(2E)-6,7-dihydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-iodocarbamate
SMILESCNC(=O)OC1/C=C\C(OC(=O)NI)CC(O)C(O)C1
InChIInChI=1S/C11H17IN2O6/c1-13-10(17)19-6-2-3-7(20-11(18)14-12)5-9(16)8(15)4-6/h2-3,6-9,15-16H,4-5H2,1H3,(H,13,17)(H,14,18)/b3-2-
InChIKeyLCWVKJKSGGSMFE-IHWYPQMZSA-N
XLogP0.23
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.17
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-6,7-dihydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-iodocarbamate?
The IUPAC name of [(2E)-6,7-dihydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-iodocarbamate (CID 166646354) is [(2E)-6,7-dihydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-iodocarbamate.
What is the SMILES notation for [(2E)-6,7-dihydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-iodocarbamate?
The canonical SMILES for [(2E)-6,7-dihydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-iodocarbamate is CNC(=O)OC1/C=C\C(OC(=O)NI)CC(O)C(O)C1.
What is the InChIKey of [(2E)-6,7-dihydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-iodocarbamate?
The InChIKey is LCWVKJKSGGSMFE-IHWYPQMZSA-N. The full InChI is InChI=1S/C11H17IN2O6/c1-13-10(17)19-6-2-3-7(20-11(18)14-12)5-9(16)8(15)4-6/h2-3,6-9,15-16H,4-5H2,1H3,(H,13,17)(H,14,18)/b3-2-.
What are the key properties of [(2E)-6,7-dihydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-iodocarbamate?
[(2E)-6,7-dihydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-iodocarbamate has a molecular weight of 400.17 g/mol, XLogP of 0.23, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-6,7-dihydroxy-4-(methylcarbamoyloxy)cyclooct-2-en-1-yl] N-iodocarbamate is sourced from PubChem (CID 166646354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).