(2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one

C18H30N4O6 — CID 7310776

IUPAC(2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one
SMILESCN1C(=O)N(C(C)(C)C)[C@@H]2O[C@H]([C@H]3O[C@@H]4[C@H](O3)N(C(C)(C)C)C(=O)N4C)O[C@H]21
InChIInChI=1S/C18H30N4O6/c1-17(2,3)21-11-9(19(7)15(21)23)25-13(27-11)14-26-10-12(28-14)22(18(4,5)6)16(24)20(10)8/h9-14H,1-8H3/t9-,10-,11-,12+,13-,14+/m1/s1
InChIKeyMJSSPZRFJYPVJP-HUXGKSLCSA-N
MW398.46 g/mol
LogP1.37
Rot. Bonds1

About (2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one

(2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one (PubChem CID 7310776) has the molecular formula C18H30N4O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one.

Molecular Properties

Compound Name(2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one
PubChem CID7310776
Molecular FormulaC18H30N4O6
Molecular Weight398.46 g/mol
Exact Mass398.22
IUPAC Name(2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one
SMILESCN1C(=O)N(C(C)(C)C)[C@@H]2O[C@H]([C@H]3O[C@@H]4[C@H](O3)N(C(C)(C)C)C(=O)N4C)O[C@H]21
InChIInChI=1S/C18H30N4O6/c1-17(2,3)21-11-9(19(7)15(21)23)25-13(27-11)14-26-10-12(28-14)22(18(4,5)6)16(24)20(10)8/h9-14H,1-8H3/t9-,10-,11-,12+,13-,14+/m1/s1
InChIKeyMJSSPZRFJYPVJP-HUXGKSLCSA-N
XLogP1.37
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one?
The IUPAC name of (2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one (CID 7310776) is (2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one.
What is the SMILES notation for (2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one?
The canonical SMILES for (2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one is CN1C(=O)N(C(C)(C)C)[C@@H]2O[C@H]([C@H]3O[C@@H]4[C@H](O3)N(C(C)(C)C)C(=O)N4C)O[C@H]21.
What is the InChIKey of (2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one?
The InChIKey is MJSSPZRFJYPVJP-HUXGKSLCSA-N. The full InChI is InChI=1S/C18H30N4O6/c1-17(2,3)21-11-9(19(7)15(21)23)25-13(27-11)14-26-10-12(28-14)22(18(4,5)6)16(24)20(10)8/h9-14H,1-8H3/t9-,10-,11-,12+,13-,14+/m1/s1.
What are the key properties of (2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one?
(2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one has a molecular weight of 398.46 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-2-[(2S,3aS,6aR)-4-tert-butyl-6-methyl-5-oxo-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-2-yl]-4-tert-butyl-6-methyl-3a,6a-dihydro-[1,3]dioxolo[4,5-d]imidazol-5-one is sourced from PubChem (CID 7310776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).