(4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C12H17NO3 — CID 24991507

IUPAC(4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCCN1C(=O)C2C(C1=O)[C@H]1CC[C@H]2O1
InChIInChI=1S/C12H17NO3/c1-2-3-6-13-11(14)9-7-4-5-8(16-7)10(9)12(13)15/h7-10H,2-6H2,1H3/t7-,8-,9?,10?/m1/s1
InChIKeyBJQVSFGGONZLMC-LGUIWLBCSA-N
MW223.27 g/mol
LogP0.95
Rot. Bonds3

About (4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 24991507) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID24991507
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCCN1C(=O)C2C(C1=O)[C@H]1CC[C@H]2O1
InChIInChI=1S/C12H17NO3/c1-2-3-6-13-11(14)9-7-4-5-8(16-7)10(9)12(13)15/h7-10H,2-6H2,1H3/t7-,8-,9?,10?/m1/s1
InChIKeyBJQVSFGGONZLMC-LGUIWLBCSA-N
XLogP0.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 24991507) is (4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CCCCN1C(=O)C2C(C1=O)[C@H]1CC[C@H]2O1.
What is the InChIKey of (4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is BJQVSFGGONZLMC-LGUIWLBCSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-6-13-11(14)9-7-4-5-8(16-7)10(9)12(13)15/h7-10H,2-6H2,1H3/t7-,8-,9?,10?/m1/s1.
What are the key properties of (4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 223.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-2-butyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 24991507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).