(3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C16H23NO4 — CID 98130066

IUPAC(3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCCCCCCON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C16H23NO4/c1-2-3-4-5-6-7-10-20-17-15(18)13-11-8-9-12(21-11)14(13)16(17)19/h8-9,11-14H,2-7,10H2,1H3/t11-,12-,13+,14+/m1/s1
InChIKeyIFDVXUAAUVKRHQ-MQYQWHSLSA-N
MW293.36 g/mol
LogP2.22
Rot. Bonds8

About (3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98130066) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98130066
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCCCCCCCON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C16H23NO4/c1-2-3-4-5-6-7-10-20-17-15(18)13-11-8-9-12(21-11)14(13)16(17)19/h8-9,11-14H,2-7,10H2,1H3/t11-,12-,13+,14+/m1/s1
InChIKeyIFDVXUAAUVKRHQ-MQYQWHSLSA-N
XLogP2.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 98130066) is (3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is CCCCCCCCON1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2O1.
What is the InChIKey of (3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is IFDVXUAAUVKRHQ-MQYQWHSLSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-4-5-6-7-10-20-17-15(18)13-11-8-9-12(21-11)14(13)16(17)19/h8-9,11-14H,2-7,10H2,1H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of (3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 293.36 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-2-octoxy-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98130066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).