(3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C29H29NO7 — CID 6664523

IUPAC(3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](C=Cc4cc(OC)c(O)c(OC)c4)C4=C(C[C@H]32)C(=O)C(C)=CC4=O)C1=O
InChIInChI=1S/C29H29NO7/c1-5-30-28(34)18-9-8-16-17(7-6-15-11-22(36-3)27(33)23(12-15)37-4)24-20(13-19(16)25(18)29(30)35)26(32)14(2)10-21(24)31/h6-8,10-12,17-19,25,33H,5,9,13H2,1-4H3/t17-,18-,19+,25-/m0/s1
InChIKeyLSYAOWWKOYWRSN-VVMIZEJSSA-N
MW503.55 g/mol
LogP3.40
Rot. Bonds5

About (3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6664523) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is (3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6664523
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name(3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](C=Cc4cc(OC)c(O)c(OC)c4)C4=C(C[C@H]32)C(=O)C(C)=CC4=O)C1=O
InChIInChI=1S/C29H29NO7/c1-5-30-28(34)18-9-8-16-17(7-6-15-11-22(36-3)27(33)23(12-15)37-4)24-20(13-19(16)25(18)29(30)35)26(32)14(2)10-21(24)31/h6-8,10-12,17-19,25,33H,5,9,13H2,1-4H3/t17-,18-,19+,25-/m0/s1
InChIKeyLSYAOWWKOYWRSN-VVMIZEJSSA-N
XLogP3.40
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4591347
6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3624097
2-(4-ethylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3460187
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-[2-(4-hydroxyphenyl)ethyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4256355
2-(4-bromophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5101170
6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-9-methyl-2-(thiophen-2-ylmethyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4604226
6-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 4100672
9-bromo-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4575840
(3aS,6S,11aS,11bR)-2-benzyl-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666007
(3aS,6S,11aS,11bR)-2-(4-chlorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666054
(3aS,6S,11aS,11bR)-2-(4-ethenylphenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666049
6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3576268

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6664523) is (3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for (3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCN1C(=O)[C@H]2[C@H](CC=C3[C@H](C=Cc4cc(OC)c(O)c(OC)c4)C4=C(C[C@H]32)C(=O)C(C)=CC4=O)C1=O.
What is the InChIKey of (3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is LSYAOWWKOYWRSN-VVMIZEJSSA-N. The full InChI is InChI=1S/C29H29NO7/c1-5-30-28(34)18-9-8-16-17(7-6-15-11-22(36-3)27(33)23(12-15)37-4)24-20(13-19(16)25(18)29(30)35)26(32)14(2)10-21(24)31/h6-8,10-12,17-19,25,33H,5,9,13H2,1-4H3/t17-,18-,19+,25-/m0/s1.
What are the key properties of (3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 503.55 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,11aS,11bR)-2-ethyl-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6664523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).