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

C22H21NO7 — CID 8846124

IUPAC(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCc1c(O)ccc2c(COC(=O)[C@H](C)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc(=O)oc12
InChIInChI=1S/C22H21NO7/c1-11-17(24)8-7-14-13(9-18(25)30-19(11)14)10-29-22(28)12(2)23-20(26)15-5-3-4-6-16(15)21(23)27/h3-4,7-9,12,15-16,24H,5-6,10H2,1-2H3/t12-,15+,16+/m0/s1
InChIKeyOCAWPQBDUORMKM-APHBMKBZSA-N
MW411.41 g/mol
LogP2.19
Rot. Bonds4

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

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 8846124) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is (7-hydroxy-8-methyl-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-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID8846124
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCc1c(O)ccc2c(COC(=O)[C@H](C)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc(=O)oc12
InChIInChI=1S/C22H21NO7/c1-11-17(24)8-7-14-13(9-18(25)30-19(11)14)10-29-22(28)12(2)23-20(26)15-5-3-4-6-16(15)21(23)27/h3-4,7-9,12,15-16,24H,5-6,10H2,1-2H3/t12-,15+,16+/m0/s1
InChIKeyOCAWPQBDUORMKM-APHBMKBZSA-N
XLogP2.19
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845884
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926182
[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-[(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-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
CID 8753834
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate
CID 18287365
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 51486286
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 8708493
7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one
CID 76852877
(2-cyanophenyl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572450
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-bromobenzoate
CID 7959085
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 8509830

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-8-methyl-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-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) is (7-hydroxy-8-methyl-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-hydroxy-8-methyl-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-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is Cc1c(O)ccc2c(COC(=O)[C@H](C)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc(=O)oc12.
What is the InChIKey of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is OCAWPQBDUORMKM-APHBMKBZSA-N. The full InChI is InChI=1S/C22H21NO7/c1-11-17(24)8-7-14-13(9-18(25)30-19(11)14)10-29-22(28)12(2)23-20(26)15-5-3-4-6-16(15)21(23)27/h3-4,7-9,12,15-16,24H,5-6,10H2,1-2H3/t12-,15+,16+/m0/s1.
What are the key properties of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
(7-hydroxy-8-methyl-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 411.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-8-methyl-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 8846124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).