(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C23H23NO6 — CID 8845884

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCc1ccc2c(COC(=O)[C@H](C)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc(=O)oc2c1C
InChIInChI=1S/C23H23NO6/c1-12-8-9-16-15(10-19(25)30-20(16)13(12)2)11-29-23(28)14(3)24-21(26)17-6-4-5-7-18(17)22(24)27/h4-5,8-10,14,17-18H,6-7,11H2,1-3H3/t14-,17+,18+/m0/s1
InChIKeyAIZLMZQZPKPLND-BMGDILEWSA-N
MW409.44 g/mol
LogP2.79
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 8845884) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID8845884
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCc1ccc2c(COC(=O)[C@H](C)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc(=O)oc2c1C
InChIInChI=1S/C23H23NO6/c1-12-8-9-16-15(10-19(25)30-20(16)13(12)2)11-29-23(28)14(3)24-21(26)17-6-4-5-7-18(17)22(24)27/h4-5,8-10,14,17-18H,6-7,11H2,1-3H3/t14-,17+,18+/m0/s1
InChIKeyAIZLMZQZPKPLND-BMGDILEWSA-N
XLogP2.79
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.79
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-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846124
(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
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926182
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209275
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
[7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methoxy]-8-methyl-2-oxochromen-4-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 98364352
[7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methoxy]-8-methyl-2-oxochromen-4-yl]methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 98364350
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-(benzenesulfonamido)propanoate
CID 55928648
(7,8-dimethyl-2-oxochromen-4-yl)methyl 5-propan-2-yl-1H-pyrazole-4-carboxylate
CID 56808591
7,8-dimethyl-4-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]chromen-2-one
CID 25471764
(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 71896872
(2-cyanophenyl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572450

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 8845884) is (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is Cc1ccc2c(COC(=O)[C@H](C)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is AIZLMZQZPKPLND-BMGDILEWSA-N. The full InChI is InChI=1S/C23H23NO6/c1-12-8-9-16-15(10-19(25)30-20(16)13(12)2)11-29-23(28)14(3)24-21(26)17-6-4-5-7-18(17)22(24)27/h4-5,8-10,14,17-18H,6-7,11H2,1-3H3/t14-,17+,18+/m0/s1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 409.44 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8845884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).