(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

C26H25NO5 — CID 6663308

IUPAC(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
SMILESCCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccccc4O)C4=C(C[C@H]32)C(=O)C(C)=CC4=O)C1=O
InChIInChI=1S/C26H25NO5/c1-3-10-27-25(31)16-9-8-14-17(22(16)26(27)32)12-18-23(20(29)11-13(2)24(18)30)21(14)15-6-4-5-7-19(15)28/h4-8,11,16-17,21-22,28H,3,9-10,12H2,1-2H3/t16-,17+,21+,22-/m0/s1
InChIKeyQNPQVNTULSNVAF-DVRVPYBTSA-N
MW431.49 g/mol
LogP3.23
Rot. Bonds3

About (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

(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 (PubChem CID 6663308) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6663308
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name(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
SMILESCCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccccc4O)C4=C(C[C@H]32)C(=O)C(C)=CC4=O)C1=O
InChIInChI=1S/C26H25NO5/c1-3-10-27-25(31)16-9-8-14-17(22(16)26(27)32)12-18-23(20(29)11-13(2)24(18)30)21(14)15-6-4-5-7-19(15)28/h4-8,11,16-17,21-22,28H,3,9-10,12H2,1-2H3/t16-,17+,21+,22-/m0/s1
InChIKeyQNPQVNTULSNVAF-DVRVPYBTSA-N
XLogP3.23
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(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,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-methylphenyl)-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662168
6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5045964
3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
CID 6663716
(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665322
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
6-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 6664782
2-(4-chlorophenyl)-6-(2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5092456
(3aS,6R,11aS,11bR)-2-benzyl-6-(2-hydroxy-5-methoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663613
(3aS,6R,11aS,11bR)-2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663423
4-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6663565
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN1C(=O)[C@H]2[C@H](CC=C3[C@H](c4ccccc4O)C4=C(C[C@H]32)C(=O)C(C)=CC4=O)C1=O.
What is the InChIKey of (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?
The InChIKey is QNPQVNTULSNVAF-DVRVPYBTSA-N. The full InChI is InChI=1S/C26H25NO5/c1-3-10-27-25(31)16-9-8-14-17(22(16)26(27)32)12-18-23(20(29)11-13(2)24(18)30)21(14)15-6-4-5-7-19(15)28/h4-8,11,16-17,21-22,28H,3,9-10,12H2,1-2H3/t16-,17+,21+,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.49 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6663308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).