methyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate

C27H25NO8 — CID 5008884

IUPACmethyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
SMILESCCOc1cc(C2C3=CCC4C(=O)N(C(=O)OC)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)ccc1O
InChIInChI=1S/C27H25NO8/c1-4-36-20-10-13(5-8-18(20)29)21-14-6-7-15-22(26(33)28(25(15)32)27(34)35-3)16(14)11-17-23(21)19(30)9-12(2)24(17)31/h5-6,8-10,15-16,21-22,29H,4,7,11H2,1-3H3
InChIKeyPZBLNBXDYGTSMC-UHFFFAOYSA-N
MW491.50 g/mol
LogP2.99
Rot. Bonds3

About methyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate

methyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate (PubChem CID 5008884) has the molecular formula C27H25NO8 and a molecular weight of 491.50 g/mol. Its IUPAC name is methyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
PubChem CID5008884
Molecular FormulaC27H25NO8
Molecular Weight491.50 g/mol
Exact Mass491.16
IUPAC Namemethyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
SMILESCCOc1cc(C2C3=CCC4C(=O)N(C(=O)OC)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)ccc1O
InChIInChI=1S/C27H25NO8/c1-4-36-20-10-13(5-8-18(20)29)21-14-6-7-15-22(26(33)28(25(15)32)27(34)35-3)16(14)11-17-23(21)19(30)9-12(2)24(17)31/h5-6,8-10,15-16,21-22,29H,4,7,11H2,1-3H3
InChIKeyPZBLNBXDYGTSMC-UHFFFAOYSA-N
XLogP2.99
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate with MolForge

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Related Compounds

6-(3-ethoxy-4-hydroxyphenyl)-2-hydroxy-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5000778
6-(3-ethoxy-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3602348
(3aS,6R,11aS,11bR)-6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664214
methyl (3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
CID 6664683
2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3580497
9-bromo-6-(3-ethoxy-4-hydroxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5049422
(3aS,6R,11aS,11bR)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665734
(3aS,6R,11aS,11bR)-9-bromo-2-(4-bromophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662673
(3aS,6R,11aS,11bR)-9-bromo-6-(3-ethoxy-4-hydroxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662665
2-(1-benzylpiperidin-4-yl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5046011
(3aS,6R,11aS,11bR)-6-(4-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664425
(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 6663905

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?
The IUPAC name of methyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate (CID 5008884) is methyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate.
What is the SMILES notation for methyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?
The canonical SMILES for methyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate is CCOc1cc(C2C3=CCC4C(=O)N(C(=O)OC)C(=O)C4C3CC3=C2C(=O)C=C(C)C3=O)ccc1O.
What is the InChIKey of methyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?
The InChIKey is PZBLNBXDYGTSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO8/c1-4-36-20-10-13(5-8-18(20)29)21-14-6-7-15-22(26(33)28(25(15)32)27(34)35-3)16(14)11-17-23(21)19(30)9-12(2)24(17)31/h5-6,8-10,15-16,21-22,29H,4,7,11H2,1-3H3.
What are the key properties of methyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate?
methyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate has a molecular weight of 491.50 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-ethoxy-4-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate is sourced from PubChem (CID 5008884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).