6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C28H29NO6 — CID 3397183

IUPAC6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCCN1C(=O)C2CC=C3C(c4ccc(OCCO)cc4)C4=C(CC3C2C1=O)C(=O)C(C)=CC4=O
InChIInChI=1S/C28H29NO6/c1-3-10-29-27(33)19-9-8-18-20(24(19)28(29)34)14-21-25(22(31)13-15(2)26(21)32)23(18)16-4-6-17(7-5-16)35-12-11-30/h4-8,13,19-20,23-24,30H,3,9-12,14H2,1-2H3
InChIKeyKEAWIFKPLZIHHV-UHFFFAOYSA-N
MW475.54 g/mol
LogP2.90
Rot. Bonds6

About 6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 3397183) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID3397183
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCCCN1C(=O)C2CC=C3C(c4ccc(OCCO)cc4)C4=C(CC3C2C1=O)C(=O)C(C)=CC4=O
InChIInChI=1S/C28H29NO6/c1-3-10-29-27(33)19-9-8-18-20(24(19)28(29)34)14-21-25(22(31)13-15(2)26(21)32)23(18)16-4-6-17(7-5-16)35-12-11-30/h4-8,13,19-20,23-24,30H,3,9-12,14H2,1-2H3
InChIKeyKEAWIFKPLZIHHV-UHFFFAOYSA-N
XLogP2.90
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 52.90
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-[4-(2-hydroxyethoxy)phenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 5015140
(3aS,6S,11aS,11bR)-2-benzyl-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664639
(3aS,6S,11aS,11bR)-2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666157
(3aS,6S,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664662
4-[(3aS,6S,11aS,11bR)-9-bromo-6-[4-(2-hydroxyethoxy)phenyl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6663147
(3aS,6R,11aS,11bR)-6-(2-hydroxyphenyl)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663308
2-ethyl-6-(4-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4078519
(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
(3aS,6S,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664669
(3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664296
(3aS,6S,11aS,11bR)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666182
9-bromo-6-(3-ethoxy-4-hydroxyphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5049422

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-hydroxyethoxy)phenyl]-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-[4-(2-hydroxyethoxy)phenyl]-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3397183) is 6-[4-(2-hydroxyethoxy)phenyl]-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-[4-(2-hydroxyethoxy)phenyl]-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-[4-(2-hydroxyethoxy)phenyl]-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(c4ccc(OCCO)cc4)C4=C(CC3C2C1=O)C(=O)C(C)=CC4=O.
What is the InChIKey of 6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is KEAWIFKPLZIHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-3-10-29-27(33)19-9-8-18-20(24(19)28(29)34)14-21-25(22(31)13-15(2)26(21)32)23(18)16-4-6-17(7-5-16)35-12-11-30/h4-8,13,19-20,23-24,30H,3,9-12,14H2,1-2H3.
What are the key properties of 6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
6-[4-(2-hydroxyethoxy)phenyl]-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 475.54 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-hydroxyethoxy)phenyl]-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 3397183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).