methyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate

C40H35NO9 — CID 3578163

IUPACmethyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate
SMILESCOC(=O)N1C(=O)C2CC=C3C(CC4C(=O)C(c5ccccc5)=CC(=O)C4(c4ccccc4)C3C=Cc3cc(OC)c(O)c(OC)c3)C2C1=O
InChIInChI=1S/C40H35NO9/c1-48-31-18-22(19-32(49-2)36(31)44)14-17-29-25-15-16-26-34(38(46)41(37(26)45)39(47)50-3)28(25)20-30-35(43)27(23-10-6-4-7-11-23)21-33(42)40(29,30)24-12-8-5-9-13-24/h4-15,17-19,21,26,28-30,34,44H,16,20H2,1-3H3
InChIKeyCQWRCEKVXBEDKK-UHFFFAOYSA-N
MW673.72 g/mol
LogP5.55
Rot. Bonds6

About methyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate

methyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate (PubChem CID 3578163) has the molecular formula C40H35NO9 and a molecular weight of 673.72 g/mol. Its IUPAC name is methyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate
PubChem CID3578163
Molecular FormulaC40H35NO9
Molecular Weight673.72 g/mol
Exact Mass673.23
IUPAC Namemethyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate
SMILESCOC(=O)N1C(=O)C2CC=C3C(CC4C(=O)C(c5ccccc5)=CC(=O)C4(c4ccccc4)C3C=Cc3cc(OC)c(O)c(OC)c3)C2C1=O
InChIInChI=1S/C40H35NO9/c1-48-31-18-22(19-32(49-2)36(31)44)14-17-29-25-15-16-26-34(38(46)41(37(26)45)39(47)50-3)28(25)20-30-35(43)27(23-10-6-4-7-11-23)21-33(42)40(29,30)24-12-8-5-9-13-24/h4-15,17-19,21,26,28-30,34,44H,16,20H2,1-3H3
InChIKeyCQWRCEKVXBEDKK-UHFFFAOYSA-N
XLogP5.55
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.72
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate with MolForge

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Related Compounds

6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
CID 4161137
(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
CID 6661511
4-[6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 4218688
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4287609
(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a,9-diphenyl-2-(thiophen-2-ylmethyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661486
4-[(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6661481
methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate
CID 6660427
methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate
CID 6660655
(3aS,6S,6aS,10aR,11aS,11bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661467
2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3298394
(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
CID 6661359
2-(4-ethenylphenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5199594

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate?
The IUPAC name of methyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate (CID 3578163) is methyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate.
What is the SMILES notation for methyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate?
The canonical SMILES for methyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate is COC(=O)N1C(=O)C2CC=C3C(CC4C(=O)C(c5ccccc5)=CC(=O)C4(c4ccccc4)C3C=Cc3cc(OC)c(O)c(OC)c3)C2C1=O.
What is the InChIKey of methyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate?
The InChIKey is CQWRCEKVXBEDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35NO9/c1-48-31-18-22(19-32(49-2)36(31)44)14-17-29-25-15-16-26-34(38(46)41(37(26)45)39(47)50-3)28(25)20-30-35(43)27(23-10-6-4-7-11-23)21-33(42)40(29,30)24-12-8-5-9-13-24/h4-15,17-19,21,26,28-30,34,44H,16,20H2,1-3H3.
What are the key properties of methyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate?
methyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate has a molecular weight of 673.72 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate is sourced from PubChem (CID 3578163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).