[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

C33H29NO10 — CID 98364352

IUPAC[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
SMILESCc1c(O)ccc2c(COc3ccc4c(COC(=O)CCN5C(=O)[C@@H]6CC=CC[C@H]6C5=O)cc(=O)oc4c3C)cc(=O)oc12
InChIInChI=1S/C33H29NO10/c1-17-25(35)9-7-21-19(13-28(37)43-30(17)21)15-41-26-10-8-22-20(14-29(38)44-31(22)18(26)2)16-42-27(36)11-12-34-32(39)23-5-3-4-6-24(23)33(34)40/h3-4,7-10,13-14,23-24,35H,5-6,11-12,15-16H2,1-2H3/t23-,24-/m1/s1
InChIKeyOMROAPNTSJQIDZ-DNQXCXABSA-N
MW599.59 g/mol
LogP4.19
Rot. Bonds8

About [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

[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 (PubChem CID 98364352) has the molecular formula C33H29NO10 and a molecular weight of 599.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID98364352
Molecular FormulaC33H29NO10
Molecular Weight599.59 g/mol
Exact Mass599.18
IUPAC Name[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
SMILESCc1c(O)ccc2c(COc3ccc4c(COC(=O)CCN5C(=O)[C@@H]6CC=CC[C@H]6C5=O)cc(=O)oc4c3C)cc(=O)oc12
InChIInChI=1S/C33H29NO10/c1-17-25(35)9-7-21-19(13-28(37)43-30(17)21)15-41-26-10-8-22-20(14-29(38)44-31(22)18(26)2)16-42-27(36)11-12-34-32(39)23-5-3-4-6-24(23)33(34)40/h3-4,7-10,13-14,23-24,35H,5-6,11-12,15-16H2,1-2H3/t23-,24-/m1/s1
InChIKeyOMROAPNTSJQIDZ-DNQXCXABSA-N
XLogP4.19
TPSA153.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[(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-methyl-2-oxochromen-4-yl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350847
(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-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate
CID 18287365
(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
4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one
CID 18291345
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 8874303
(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
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 27188324
(4-methyl-2-oxochromen-7-yl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097907

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1c(O)ccc2c(COc3ccc4c(COC(=O)CCN5C(=O)[C@@H]6CC=CC[C@H]6C5=O)cc(=O)oc4c3C)cc(=O)oc12.
What is the InChIKey of [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?
The InChIKey is OMROAPNTSJQIDZ-DNQXCXABSA-N. The full InChI is InChI=1S/C33H29NO10/c1-17-25(35)9-7-21-19(13-28(37)43-30(17)21)15-41-26-10-8-22-20(14-29(38)44-31(22)18(26)2)16-42-27(36)11-12-34-32(39)23-5-3-4-6-24(23)33(34)40/h3-4,7-10,13-14,23-24,35H,5-6,11-12,15-16H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 599.59 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 98364352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).