(3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C14H15NO3 — CID 71485171

IUPAC(3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC#CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C14H15NO3/c1-2-3-4-5-8-15-13(16)11-9-6-7-10(18-9)12(11)14(15)17/h1,6-7,9-12H,3-5,8H2/t9-,10+,11-,12+
InChIKeyVYNGXDIKBJXXCI-BKUVIOGVSA-N
MW245.28 g/mol
LogP0.73
Rot. Bonds4

About (3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 71485171) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID71485171
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC#CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1
InChIInChI=1S/C14H15NO3/c1-2-3-4-5-8-15-13(16)11-9-6-7-10(18-9)12(11)14(15)17/h1,6-7,9-12H,3-5,8H2/t9-,10+,11-,12+
InChIKeyVYNGXDIKBJXXCI-BKUVIOGVSA-N
XLogP0.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 71485171) is (3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is C#CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2O1.
What is the InChIKey of (3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is VYNGXDIKBJXXCI-BKUVIOGVSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-3-4-5-8-15-13(16)11-9-6-7-10(18-9)12(11)14(15)17/h1,6-7,9-12H,3-5,8H2/t9-,10+,11-,12+.
What are the key properties of (3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 245.28 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-2-hex-5-ynyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 71485171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).