(3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C13H19NO5 — CID 139203900

IUPAC(3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOC[C@]12CC[C@](COC)(O1)[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C13H19NO5/c1-14-10(15)8-9(11(14)16)13(7-18-3)5-4-12(8,19-13)6-17-2/h8-9H,4-7H2,1-3H3/t8-,9+,12-,13+
InChIKeyBRYGLMGRFGKVBP-KGOITJQVSA-N
MW269.30 g/mol
LogP-0.19
Rot. Bonds4

About (3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 139203900) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID139203900
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCOC[C@]12CC[C@](COC)(O1)[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C13H19NO5/c1-14-10(15)8-9(11(14)16)13(7-18-3)5-4-12(8,19-13)6-17-2/h8-9H,4-7H2,1-3H3/t8-,9+,12-,13+
InChIKeyBRYGLMGRFGKVBP-KGOITJQVSA-N
XLogP-0.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

Exo-4,7-epoxy-2-ethyl-7-methyl-2,3,3A,4567,7A-octahydro-1H-isoindole-1,3-dione
CID 4372766
2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 299349
4-Butyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 60066210
4-[3-[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]propoxy]-4-oxobutanoic acid
CID 60107133
(6S,7R)-5-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 60107220
2-[2-[[(6R,7R)-2,6-dimethyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-5-yl]oxy]-2-oxoethoxy]acetic acid
CID 60107243
4-[[(6R,7R)-5-acetyloxy-6-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]methoxy]-4-oxobutanoic acid
CID 60107253
2-ethyl-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 68211030
2-(2-hydroxyethyl)-7-(hydroxymethyl)-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 70451360
5,6-Dimethyl-2-octyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 89670672
2,5-Dimethyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 134343178
5,6-Dimethoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 156841483

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 139203900) is (3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is COC[C@]12CC[C@](COC)(O1)[C@H]1C(=O)N(C)C(=O)[C@H]12.
What is the InChIKey of (3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is BRYGLMGRFGKVBP-KGOITJQVSA-N. The full InChI is InChI=1S/C13H19NO5/c1-14-10(15)8-9(11(14)16)13(7-18-3)5-4-12(8,19-13)6-17-2/h8-9H,4-7H2,1-3H3/t8-,9+,12-,13+.
What are the key properties of (3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of -0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aR)-4,7-bis(methoxymethyl)-2-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 139203900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).