(6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane

C12H21NO6 — CID 160728842

IUPAC(6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane
SMILESC.CCO.CN1C(=O)C2C3O[C@@H](C2C1=O)[C@@H](O)C3O
InChIInChI=1S/C9H11NO5.C2H6O.CH4/c1-10-8(13)2-3(9(10)14)7-5(12)4(11)6(2)15-7;1-2-3;/h2-7,11-12H,1H3;3H,2H2,1H3;1H4/t2?,3?,4-,5?,6-,7?;;/m0../s1
InChIKeyRUBJEHOLZMYNCH-DUJMOCGJSA-N
MW275.30 g/mol
LogP-1.65
Rot. Bonds

About (6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane

(6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane (PubChem CID 160728842) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is (6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane.

Molecular Properties

Compound Name(6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane
PubChem CID160728842
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name(6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane
SMILESC.CCO.CN1C(=O)C2C3O[C@@H](C2C1=O)[C@@H](O)C3O
InChIInChI=1S/C9H11NO5.C2H6O.CH4/c1-10-8(13)2-3(9(10)14)7-5(12)4(11)6(2)15-7;1-2-3;/h2-7,11-12H,1H3;3H,2H2,1H3;1H4/t2?,3?,4-,5?,6-,7?;;/m0../s1
InChIKeyRUBJEHOLZMYNCH-DUJMOCGJSA-N
XLogP-1.65
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane?
The IUPAC name of (6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane (CID 160728842) is (6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane.
What is the SMILES notation for (6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane?
The canonical SMILES for (6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane is C.CCO.CN1C(=O)C2C3O[C@@H](C2C1=O)[C@@H](O)C3O.
What is the InChIKey of (6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane?
The InChIKey is RUBJEHOLZMYNCH-DUJMOCGJSA-N. The full InChI is InChI=1S/C9H11NO5.C2H6O.CH4/c1-10-8(13)2-3(9(10)14)7-5(12)4(11)6(2)15-7;1-2-3;/h2-7,11-12H,1H3;3H,2H2,1H3;1H4/t2?,3?,4-,5?,6-,7?;;/m0../s1.
What are the key properties of (6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane?
(6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane has a molecular weight of 275.30 g/mol, XLogP of -1.65, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-5,6-dihydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;ethanol;methane is sourced from PubChem (CID 160728842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).