methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate

C28H29NO9 — CID 6666508

IUPACmethyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate
SMILESCOC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C=C(C)C(=O)[C@@]2(C)[C@H]3c2c(OC)cc(O)cc2OC)C1=O
InChIInChI=1S/C28H29NO9/c1-12-8-18(31)17-11-16-14(6-7-15-21(16)26(34)29(25(15)33)27(35)38-5)23(28(17,2)24(12)32)22-19(36-3)9-13(30)10-20(22)37-4/h6,8-10,15-17,21,23,30H,7,11H2,1-5H3/t15-,16+,17-,21-,23+,28+/m0/s1
InChIKeyQQXKMUKFLYNQBD-FTMHDHEQSA-N
MW523.54 g/mol
LogP2.93
Rot. Bonds3

About methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate

methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate (PubChem CID 6666508) has the molecular formula C28H29NO9 and a molecular weight of 523.54 g/mol. Its IUPAC name is methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate
PubChem CID6666508
Molecular FormulaC28H29NO9
Molecular Weight523.54 g/mol
Exact Mass523.18
IUPAC Namemethyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate
SMILESCOC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C=C(C)C(=O)[C@@]2(C)[C@H]3c2c(OC)cc(O)cc2OC)C1=O
InChIInChI=1S/C28H29NO9/c1-12-8-18(31)17-11-16-14(6-7-15-21(16)26(34)29(25(15)33)27(35)38-5)23(28(17,2)24(12)32)22-19(36-3)9-13(30)10-20(22)37-4/h6,8-10,15-17,21,23,30H,7,11H2,1-5H3/t15-,16+,17-,21-,23+,28+/m0/s1
InChIKeyQQXKMUKFLYNQBD-FTMHDHEQSA-N
XLogP2.93
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 52.93
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 (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate with MolForge

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Related Compounds

(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-2,6a,8-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666443
(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-2-phenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666507
3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 6666582
6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 6666591
methyl (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxylate
CID 6645759
methyl (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6658679
methyl 6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 4318701
2-(4-benzoylphenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4689497
dimethyl 6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-2,8-dicarboxylate
CID 4526236
6-(4-hydroxy-2,6-dimethoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3660262
8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 4056511
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

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate?
The IUPAC name of methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate (CID 6666508) is methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate.
What is the SMILES notation for methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate?
The canonical SMILES for methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate is COC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C=C(C)C(=O)[C@@]2(C)[C@H]3c2c(OC)cc(O)cc2OC)C1=O.
What is the InChIKey of methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate?
The InChIKey is QQXKMUKFLYNQBD-FTMHDHEQSA-N. The full InChI is InChI=1S/C28H29NO9/c1-12-8-18(31)17-11-16-14(6-7-15-21(16)26(34)29(25(15)33)27(35)38-5)23(28(17,2)24(12)32)22-19(36-3)9-13(30)10-20(22)37-4/h6,8-10,15-17,21,23,30H,7,11H2,1-5H3/t15-,16+,17-,21-,23+,28+/m0/s1.
What are the key properties of methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate?
methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate has a molecular weight of 523.54 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6R,6aS,10aR,11aS,11bR)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a,8-dimethyl-1,3,7,10-tetraoxo-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxylate is sourced from PubChem (CID 6666508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).