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

C29H29NO6 — CID 3624097

IUPAC6-[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
SMILESCCCN1C(=O)C2CC=C3C(C=Cc4ccc(O)c(OC)c4)C4=C(CC3C2C1=O)C(=O)C(C)=CC4=O
InChIInChI=1S/C29H29NO6/c1-4-11-30-28(34)19-9-8-17-18(7-5-16-6-10-22(31)24(13-16)36-3)25-21(14-20(17)26(19)29(30)35)27(33)15(2)12-23(25)32/h5-8,10,12-13,18-20,26,31H,4,9,11,14H2,1-3H3
InChIKeyBVFWXHKIEAGBOP-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.79
Rot. Bonds5

About 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

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 (PubChem CID 3624097) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID3624097
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name6-[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
SMILESCCCN1C(=O)C2CC=C3C(C=Cc4ccc(O)c(OC)c4)C4=C(CC3C2C1=O)C(=O)C(C)=CC4=O
InChIInChI=1S/C29H29NO6/c1-4-11-30-28(34)19-9-8-17-18(7-5-16-6-10-22(31)24(13-16)36-3)25-21(14-20(17)26(19)29(30)35)27(33)15(2)12-23(25)32/h5-8,10,12-13,18-20,26,31H,4,9,11,14H2,1-3H3
InChIKeyBVFWXHKIEAGBOP-UHFFFAOYSA-N
XLogP3.79
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[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
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
(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-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
6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5000776
(3aS,6S,11aS,11bR)-6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664518
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-3,5-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-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
(3aS,6R,11aS,11bR)-6-(2-hydroxy-5-methoxyphenyl)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663612
3-[6-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 3503530
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1C(=O)C2CC=C3C(C=Cc4ccc(O)c(OC)c4)C4=C(CC3C2C1=O)C(=O)C(C)=CC4=O.
What is the InChIKey of 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?
The InChIKey is BVFWXHKIEAGBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-4-11-30-28(34)19-9-8-17-18(7-5-16-6-10-22(31)24(13-16)36-3)25-21(14-20(17)26(19)29(30)35)27(33)15(2)12-23(25)32/h5-8,10,12-13,18-20,26,31H,4,9,11,14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 487.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3624097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).