5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane

C11H17NO5S — CID 156841491

IUPAC5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane
SMILESCOC1C(OC)C2OC1C1C(=O)N(C)C(=O)C21.S
InChIInChI=1S/C11H15NO5.H2S/c1-12-10(13)4-5(11(12)14)7-9(16-3)8(15-2)6(4)17-7;/h4-9H,1-3H3;1H2
InChIKeyYQBOYQJFLWRLBU-UHFFFAOYSA-N
MW275.33 g/mol
LogP-0.86
Rot. Bonds2

About 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane

5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane (PubChem CID 156841491) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane.

Molecular Properties

Compound Name5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane
PubChem CID156841491
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane
SMILESCOC1C(OC)C2OC1C1C(=O)N(C)C(=O)C21.S
InChIInChI=1S/C11H15NO5.H2S/c1-12-10(13)4-5(11(12)14)7-9(16-3)8(15-2)6(4)17-7;/h4-9H,1-3H3;1H2
InChIKeyYQBOYQJFLWRLBU-UHFFFAOYSA-N
XLogP-0.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
anti-N-methyl-4,7-bis(methoxymethyl)norcantharimide
CID 139203900
(4r,5r,6s)-Rel-5-methoxy-2-methyl-1,3-dioxooctahydro-1h-isoindole-4,6-diyl diacetate
CID 166450081
5-Methoxy-2-methyl-1,3-dioxooctahydro-1h-isoindole-4,6-diyl diacetate
CID 166450088
(4r,5r,6s)-Rel-2-ethyl-5-methoxy-1,3-dioxooctahydro-1h-isoindole-4,6-diyl diacetate
CID 166450119
5-Hydroxy-6-methoxy-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 57702230
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;ethanone;yttrium
CID 58843023
4-Butyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 60066210

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane?
The IUPAC name of 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane (CID 156841491) is 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane.
What is the SMILES notation for 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane?
The canonical SMILES for 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane is COC1C(OC)C2OC1C1C(=O)N(C)C(=O)C21.S.
What is the InChIKey of 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane?
The InChIKey is YQBOYQJFLWRLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5.H2S/c1-12-10(13)4-5(11(12)14)7-9(16-3)8(15-2)6(4)17-7;/h4-9H,1-3H3;1H2.
What are the key properties of 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane?
5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane has a molecular weight of 275.33 g/mol, XLogP of -0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;sulfane is sourced from PubChem (CID 156841491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).