(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C21H17NO5 — CID 124763406

IUPAC(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@H]2C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C21H17NO5/c23-18-16-15-8-9-21(27-15,20-25-10-11-26-20)17(16)19(24)22(18)14-7-3-5-12-4-1-2-6-13(12)14/h1-9,15-17,20H,10-11H2/t15-,16-,17-,21-/m1/s1
InChIKeyKLRUQMICBPJEBF-BZLDKRAPSA-N
MW363.37 g/mol
LogP2.03
Rot. Bonds2

About (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 124763406) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID124763406
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@H]2C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C21H17NO5/c23-18-16-15-8-9-21(27-15,20-25-10-11-26-20)17(16)19(24)22(18)14-7-3-5-12-4-1-2-6-13(12)14/h1-9,15-17,20H,10-11H2/t15-,16-,17-,21-/m1/s1
InChIKeyKLRUQMICBPJEBF-BZLDKRAPSA-N
XLogP2.03
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 124763406) is (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@H]2C(=O)N1c1cccc2ccccc12.
What is the InChIKey of (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is KLRUQMICBPJEBF-BZLDKRAPSA-N. The full InChI is InChI=1S/C21H17NO5/c23-18-16-15-8-9-21(27-15,20-25-10-11-26-20)17(16)19(24)22(18)14-7-3-5-12-4-1-2-6-13(12)14/h1-9,15-17,20H,10-11H2/t15-,16-,17-,21-/m1/s1.
What are the key properties of (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 363.37 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-naphthalen-1-yl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 124763406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).