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

C30H27ClN2O8 — CID 6658679

IUPACmethyl (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
SMILESCOC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@]2(C)[C@H]3c2cc(Cl)c(O)c(OC)c2)C1=O
InChIInChI=1S/C30H27ClN2O8/c1-30-19(26(36)32(28(30)38)15-7-5-4-6-8-15)13-18-16(23(30)14-11-20(31)24(34)21(12-14)40-2)9-10-17-22(18)27(37)33(25(17)35)29(39)41-3/h4-9,11-12,17-19,22-23,34H,10,13H2,1-3H3/t17-,18+,19-,22-,23-,30+/m0/s1
InChIKeyKMDSYABUQABMGO-BTPWDFRCSA-N
MW579.01 g/mol
LogP4.05
Rot. Bonds3

About 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

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 (PubChem CID 6658679) has the molecular formula C30H27ClN2O8 and a molecular weight of 579.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID6658679
Molecular FormulaC30H27ClN2O8
Molecular Weight579.01 g/mol
Exact Mass578.15
IUPAC Namemethyl (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
SMILESCOC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@]2(C)[C@H]3c2cc(Cl)c(O)c(OC)c2)C1=O
InChIInChI=1S/C30H27ClN2O8/c1-30-19(26(36)32(28(30)38)15-7-5-4-6-8-15)13-18-16(23(30)14-11-20(31)24(34)21(12-14)40-2)9-10-17-22(18)27(37)33(25(17)35)29(39)41-3/h4-9,11-12,17-19,22-23,34H,10,13H2,1-3H3/t17-,18+,19-,22-,23-,30+/m0/s1
InChIKeyKMDSYABUQABMGO-BTPWDFRCSA-N
XLogP4.05
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.01
LogP ≤ 54.05
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,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 with MolForge

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Related Compounds

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-tert-butyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3554063
6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-ethyl-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5016098
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658691
methyl 6-(3-ethoxy-2-hydroxyphenyl)-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 4130622
6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4656546
methyl 6-(4-hydroxynaphthalen-1-yl)-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 4147530
3-[8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 4174435
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6657559
methyl 8-(3-chloro-4-fluorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 3551576
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6658591
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658722

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@]2(C)[C@H]3c2cc(Cl)c(O)c(OC)c2)C1=O.
What is the InChIKey of 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?
The InChIKey is KMDSYABUQABMGO-BTPWDFRCSA-N. The full InChI is InChI=1S/C30H27ClN2O8/c1-30-19(26(36)32(28(30)38)15-7-5-4-6-8-15)13-18-16(23(30)14-11-20(31)24(34)21(12-14)40-2)9-10-17-22(18)27(37)33(25(17)35)29(39)41-3/h4-9,11-12,17-19,22-23,34H,10,13H2,1-3H3/t17-,18+,19-,22-,23-,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 579.01 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6658679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).