diiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C8H11I2NO4V — CID 158193630

IUPACdiiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(O)[C@@]12NC(=O)[C@H](C)[C@@H]1OC2=O.I[V]I
InChIInChI=1S/C8H11NO4.2HI.V/c1-3-5-8(4(2)10,7(12)13-5)9-6(3)11;;;/h3-5,10H,1-2H3,(H,9,11);2*1H;/q;;;+2/p-2/t3-,4?,5+,8-;;;/m1.../s1
InChIKeyGABLQUXWFIMHBJ-OOYUMKGESA-L
MW489.93 g/mol
LogP0.57
Rot. Bonds1

About diiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

diiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 158193630) has the molecular formula C8H11I2NO4V and a molecular weight of 489.93 g/mol. Its IUPAC name is diiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Namediiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID158193630
Molecular FormulaC8H11I2NO4V
Molecular Weight489.93 g/mol
Exact Mass489.82
IUPAC Namediiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(O)[C@@]12NC(=O)[C@H](C)[C@@H]1OC2=O.I[V]I
InChIInChI=1S/C8H11NO4.2HI.V/c1-3-5-8(4(2)10,7(12)13-5)9-6(3)11;;;/h3-5,10H,1-2H3,(H,9,11);2*1H;/q;;;+2/p-2/t3-,4?,5+,8-;;;/m1.../s1
InChIKeyGABLQUXWFIMHBJ-OOYUMKGESA-L
XLogP0.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.93
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-4-methyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 58610456
(1S,4R,5S)-4-methyl-1-(2-methylprop-1-enyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 100960415
(1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 10589506
(4R)-3-hydroxy-2-(1-hydroxyethyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid;vanadium
CID 160517386
4-(2,3-dihydroxybutan-2-yl)-3,3-dimethyloxetan-2-one
CID 129073905
methyl 3-hydroxy-2-(1-hydroxyethyl)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 20588526
1-(1-hydroxy-2-methylpropyl)-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 20748942
(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 10977305
3,4-dimethylpyrrolidine-2,5-dione
CID 3550866
(3R,4R)-5,5-diethyl-3,4-dimethylpyrrolidin-2-one
CID 170253196
5-(1-hydroxy-2-methylpropyl)imidazolidine-2,4-dione
CID 67857556
(1S,3S,4R,5R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-oxabicyclo[3.1.0]hexan-2-one
CID 163043139

Frequently Asked Questions

What is the IUPAC name of diiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of diiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 158193630) is diiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for diiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for diiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC(O)[C@@]12NC(=O)[C@H](C)[C@@H]1OC2=O.I[V]I.
What is the InChIKey of diiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is GABLQUXWFIMHBJ-OOYUMKGESA-L. The full InChI is InChI=1S/C8H11NO4.2HI.V/c1-3-5-8(4(2)10,7(12)13-5)9-6(3)11;;;/h3-5,10H,1-2H3,(H,9,11);2*1H;/q;;;+2/p-2/t3-,4?,5+,8-;;;/m1.../s1.
What are the key properties of diiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
diiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 489.93 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 158193630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).