(2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C23H25NO6 — CID 8879999

IUPAC(2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCC(C)c1cc(=O)oc2cc(OC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc12
InChIInChI=1S/C23H25NO6/c1-13(2)18-12-21(26)30-19-11-14(7-8-15(18)19)29-20(25)9-10-24-22(27)16-5-3-4-6-17(16)23(24)28/h7-8,11-13,16-17H,3-6,9-10H2,1-2H3/t16-,17-/m0/s1
InChIKeyPDMHBICFOOENMD-IRXDYDNUSA-N
MW411.45 g/mol
LogP3.39
Rot. Bonds5

About (2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

(2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 8879999) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is (2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID8879999
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name(2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCC(C)c1cc(=O)oc2cc(OC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc12
InChIInChI=1S/C23H25NO6/c1-13(2)18-12-21(26)30-19-11-14(7-8-15(18)19)29-20(25)9-10-24-22(27)16-5-3-4-6-17(16)23(24)28/h7-8,11-13,16-17H,3-6,9-10H2,1-2H3/t16-,17-/m0/s1
InChIKeyPDMHBICFOOENMD-IRXDYDNUSA-N
XLogP3.39
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097907
(3-methylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8764842
(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78777163
(4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2667017
(3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 9097389
(4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8863502
(2-methoxy-4-methylphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8862828
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98283157
N-[(1R,2R)-2-methylcyclohexyl]-2-(2-oxo-4-propan-2-ylchromen-7-yl)oxyacetamide
CID 7700608
(2-bromophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8753195
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939948
(7-methyl-2-oxochromen-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350847

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of (2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 8879999) is (2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for (2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is CC(C)c1cc(=O)oc2cc(OC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc12.
What is the InChIKey of (2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is PDMHBICFOOENMD-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H25NO6/c1-13(2)18-12-21(26)30-19-11-14(7-8-15(18)19)29-20(25)9-10-24-22(27)16-5-3-4-6-17(16)23(24)28/h7-8,11-13,16-17H,3-6,9-10H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
(2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 411.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8879999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).