5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium

C10H11NO6Y-2 — CID 58843023

IUPAC5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium
SMILESC[C-]=O.O=C1[N-]C(=O)C2C3OC(C(O)C3O)C12.[Y]
InChIInChI=1S/C8H9NO5.C2H3O.Y/c10-3-4(11)6-2-1(5(3)14-6)7(12)9-8(2)13;1-2-3;/h1-6,10-11H,(H,9,12,13);1H3;/q;-1;/p-1
InChIKeyFCVNRZFDECPOPE-UHFFFAOYSA-M
MW330.11 g/mol
LogP-1.72
Rot. Bonds

About 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium

5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium (PubChem CID 58843023) has the molecular formula C10H11NO6Y-2 and a molecular weight of 330.11 g/mol. Its IUPAC name is 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium.

Molecular Properties

Compound Name5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium
PubChem CID58843023
Molecular FormulaC10H11NO6Y-2
Molecular Weight330.11 g/mol
Exact Mass329.97
IUPAC Name5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium
SMILESC[C-]=O.O=C1[N-]C(=O)C2C3OC(C(O)C3O)C12.[Y]
InChIInChI=1S/C8H9NO5.C2H3O.Y/c10-3-4(11)6-2-1(5(3)14-6)7(12)9-8(2)13;1-2-3;/h1-6,10-11H,(H,9,12,13);1H3;/q;-1;/p-1
InChIKeyFCVNRZFDECPOPE-UHFFFAOYSA-M
XLogP-1.72
TPSA115.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.11
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Bis(hydroxymethyl)norcantharimide
CID 137928809
2-[(3aR,4R,5S,6R,7S,7aS)-5,6-dihydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]ethyl decanoate
CID 139041645
4-Hydroxyhexahydro-3h-2,6-epoxyoxireno[2,3-f]isoindole-3,5(4h)-dione
CID 162787569
5-Hydroxy-6-methoxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 57702230
5,6-Dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 57702232
(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 58746063
Carbanide;(6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-id-5-yl) acetate;yttrium
CID 58843011
(6-Methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl) acetate
CID 58843012
5-Hydroxy-6-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;tungsten
CID 58843017
Hydroxymethanone;5-hydroxy-6-methoxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;yttrium
CID 58843020
5,6-Dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;hydroxymethanone;yttrium
CID 58843029
(6S,7S)-5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 60107142

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium?
The IUPAC name of 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium (CID 58843023) is 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium.
What is the SMILES notation for 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium?
The canonical SMILES for 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium is C[C-]=O.O=C1[N-]C(=O)C2C3OC(C(O)C3O)C12.[Y].
What is the InChIKey of 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium?
The InChIKey is FCVNRZFDECPOPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO5.C2H3O.Y/c10-3-4(11)6-2-1(5(3)14-6)7(12)9-8(2)13;1-2-3;/h1-6,10-11H,(H,9,12,13);1H3;/q;-1;/p-1.
What are the key properties of 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium?
5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium has a molecular weight of 330.11 g/mol, XLogP of -1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-ide-1,3-dione;ethanone;yttrium is sourced from PubChem (CID 58843023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).