(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

C22H23NO6 — CID 7906752

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCc1ccc2c(COC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc(=O)oc2c1C
InChIInChI=1S/C22H23NO6/c1-12-7-8-15-14(9-18(24)29-20(15)13(12)2)11-28-19(25)10-23-21(26)16-5-3-4-6-17(16)22(23)27/h7-9,16-17H,3-6,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyBGJXAXLKQAYWJB-IRXDYDNUSA-N
MW397.43 g/mol
LogP2.63
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (PubChem CID 7906752) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
PubChem CID7906752
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCc1ccc2c(COC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc(=O)oc2c1C
InChIInChI=1S/C22H23NO6/c1-12-7-8-15-14(9-18(24)29-20(15)13(12)2)11-28-19(25)10-23-21(26)16-5-3-4-6-17(16)22(23)27/h7-9,16-17H,3-6,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyBGJXAXLKQAYWJB-IRXDYDNUSA-N
XLogP2.63
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate with MolForge

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Related Compounds

(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
(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
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736191
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793556
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9487111
(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-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 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 2534700
(7,8-dimethyl-2-oxochromen-4-yl)methyl 1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 71896872
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 27188324
(3,5-dimethylphenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 51641082
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The IUPAC name of (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) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is Cc1ccc2c(COC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The InChIKey is BGJXAXLKQAYWJB-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H23NO6/c1-12-7-8-15-14(9-18(24)29-20(15)13(12)2)11-28-19(25)10-23-21(26)16-5-3-4-6-17(16)22(23)27/h7-9,16-17H,3-6,10-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate has a molecular weight of 397.43 g/mol, XLogP of 2.63, 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 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is sourced from PubChem (CID 7906752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).