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

C37H31NO8 — CID 6660427

IUPACmethyl (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
SMILESCOC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C(c4ccccc4)=CC(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(OC)cc2O)C1=O
InChIInChI=1S/C37H31NO8/c1-45-22-13-14-24(29(39)17-22)32-23-15-16-25-31(35(43)38(34(25)42)36(44)46-2)27(23)18-28-33(41)26(20-9-5-3-6-10-20)19-30(40)37(28,32)21-11-7-4-8-12-21/h3-15,17,19,25,27-28,31-32,39H,16,18H2,1-2H3/t25-,27+,28-,31-,32+,37-/m0/s1
InChIKeyOLINOSQNDCWXEQ-KGXGLSFFSA-N
MW617.65 g/mol
LogP4.99
Rot. Bonds4

About 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

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 (PubChem CID 6660427) has the molecular formula C37H31NO8 and a molecular weight of 617.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID6660427
Molecular FormulaC37H31NO8
Molecular Weight617.65 g/mol
Exact Mass617.20
IUPAC Namemethyl (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
SMILESCOC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C(c4ccccc4)=CC(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(OC)cc2O)C1=O
InChIInChI=1S/C37H31NO8/c1-45-22-13-14-24(29(39)17-22)32-23-15-16-25-31(35(43)38(34(25)42)36(44)46-2)27(23)18-28-33(41)26(20-9-5-3-6-10-20)19-30(40)37(28,32)21-11-7-4-8-12-21/h3-15,17,19,25,27-28,31-32,39H,16,18H2,1-2H3/t25-,27+,28-,31-,32+,37-/m0/s1
InChIKeyOLINOSQNDCWXEQ-KGXGLSFFSA-N
XLogP4.99
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.65
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(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 with MolForge

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Related Compounds

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,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
CID 6660789
2-(3-chloro-4-methylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5099338
6-(2-hydroxy-4-methoxyphenyl)-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 5099331
(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-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 6660441
2-hydroxy-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4129074
2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5076060
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
2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3474195
6-(3-hydroxyphenyl)-2-methyl-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3699530
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-ethylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660576
6-(4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
CID 3281978

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)C(c4ccccc4)=CC(=O)[C@@]2(c2ccccc2)[C@H]3c2ccc(OC)cc2O)C1=O.
What is the InChIKey of 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?
The InChIKey is OLINOSQNDCWXEQ-KGXGLSFFSA-N. The full InChI is InChI=1S/C37H31NO8/c1-45-22-13-14-24(29(39)17-22)32-23-15-16-25-31(35(43)38(34(25)42)36(44)46-2)27(23)18-28-33(41)26(20-9-5-3-6-10-20)19-30(40)37(28,32)21-11-7-4-8-12-21/h3-15,17,19,25,27-28,31-32,39H,16,18H2,1-2H3/t25-,27+,28-,31-,32+,37-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 617.65 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6660427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).