(7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

C21H19NO6 — CID 2534700

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCc1ccc2c(COC(=O)CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc(=O)oc2c1
InChIInChI=1S/C21H19NO6/c1-12-6-7-14-13(9-18(23)28-17(14)8-12)11-27-19(24)10-22-20(25)15-4-2-3-5-16(15)21(22)26/h2-3,6-9,15-16H,4-5,10-11H2,1H3/t15-,16+
InChIKeyVICCTBUQTNCRLL-IYBDPMFKSA-N
MW381.38 g/mol
LogP2.10
Rot. Bonds4

About (7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

(7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 2534700) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID2534700
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESCc1ccc2c(COC(=O)CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc(=O)oc2c1
InChIInChI=1S/C21H19NO6/c1-12-6-7-14-13(9-18(23)28-17(14)8-12)11-27-19(24)10-22-20(25)15-4-2-3-5-16(15)21(22)26/h2-3,6-9,15-16H,4-5,10-11H2,1H3/t15-,16+
InChIKeyVICCTBUQTNCRLL-IYBDPMFKSA-N
XLogP2.10
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 2534701
(7-methyl-2-oxochromen-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350847
(7-methyl-2-oxochromen-4-yl)methyl 2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 47093946
(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 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9320557
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906752
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940007
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
(4-methyl-2-oxochromen-7-yl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097907
(7-methyl-2-oxochromen-4-yl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 30112317

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 2534700) is (7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is Cc1ccc2c(COC(=O)CN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is VICCTBUQTNCRLL-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H19NO6/c1-12-6-7-14-13(9-18(23)28-17(14)8-12)11-27-19(24)10-22-20(25)15-4-2-3-5-16(15)21(22)26/h2-3,6-9,15-16H,4-5,10-11H2,1H3/t15-,16+.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
(7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 381.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 2534700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).