formaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate

C13H17NO8 — CID 159083930

IUPACformaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate
SMILESC=O.COC1C(OC(C)=O)C2OC1C1C(=O)N(CO)C(=O)C21
InChIInChI=1S/C12H15NO7.CH2O/c1-4(15)19-10-8-6-5(7(20-8)9(10)18-2)11(16)13(3-14)12(6)17;1-2/h5-10,14H,3H2,1-2H3;1H2
InChIKeyKBEYFBJLMCIHSE-UHFFFAOYSA-N
MW315.28 g/mol
LogP-1.92
Rot. Bonds3

About formaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate

formaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate (PubChem CID 159083930) has the molecular formula C13H17NO8 and a molecular weight of 315.28 g/mol. Its IUPAC name is formaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate.

Molecular Properties

Compound Nameformaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate
PubChem CID159083930
Molecular FormulaC13H17NO8
Molecular Weight315.28 g/mol
Exact Mass315.10
IUPAC Nameformaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate
SMILESC=O.COC1C(OC(C)=O)C2OC1C1C(=O)N(CO)C(=O)C21
InChIInChI=1S/C12H15NO7.CH2O/c1-4(15)19-10-8-6-5(7(20-8)9(10)18-2)11(16)13(3-14)12(6)17;1-2/h5-10,14H,3H2,1-2H3;1H2
InChIKeyKBEYFBJLMCIHSE-UHFFFAOYSA-N
XLogP-1.92
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate?
The IUPAC name of formaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate (CID 159083930) is formaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate.
What is the SMILES notation for formaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate?
The canonical SMILES for formaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate is C=O.COC1C(OC(C)=O)C2OC1C1C(=O)N(CO)C(=O)C21.
What is the InChIKey of formaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate?
The InChIKey is KBEYFBJLMCIHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7.CH2O/c1-4(15)19-10-8-6-5(7(20-8)9(10)18-2)11(16)13(3-14)12(6)17;1-2/h5-10,14H,3H2,1-2H3;1H2.
What are the key properties of formaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate?
formaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate has a molecular weight of 315.28 g/mol, XLogP of -1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;[2-(hydroxymethyl)-6-methoxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl] acetate is sourced from PubChem (CID 159083930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).