(3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C26H23NO6 — CID 6665297

IUPAC(3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESC=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(O)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)c1O
InChIInChI=1S/C26H23NO6/c1-3-5-13-6-4-7-15(24(13)30)20-14-8-9-16-21(26(32)27(33)25(16)31)17(14)11-18-19(28)10-12(2)23(29)22(18)20/h3-4,6-8,10,16-17,20-21,30,33H,1,5,9,11H2,2H3/t16-,17+,20+,21-/m0/s1
InChIKeyXFEBARYKURUUBE-NLEAXPPASA-N
MW445.47 g/mol
LogP2.94
Rot. Bonds3

About (3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6665297) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6665297
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name(3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESC=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(O)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)c1O
InChIInChI=1S/C26H23NO6/c1-3-5-13-6-4-7-15(24(13)30)20-14-8-9-16-21(26(32)27(33)25(16)31)17(14)11-18-19(28)10-12(2)23(29)22(18)20/h3-4,6-8,10,16-17,20-21,30,33H,1,5,9,11H2,2H3/t16-,17+,20+,21-/m0/s1
InChIKeyXFEBARYKURUUBE-NLEAXPPASA-N
XLogP2.94
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5233863
(3aS,6R,11aS,11bR)-2-benzyl-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663765
2-hydroxy-6-(2-hydroxy-3-methylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4290253
3-[6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 4140148
(3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663701
(3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665300
(3aS,6R,11aS,11bR)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663795
(3aS,6R,11aS,11bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663790
6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 5054474
(3aS,6R,11aS,11bR)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6662268
2-(4-benzoylphenyl)-9-bromo-6-(2-hydroxy-3-prop-2-enylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3625514
6-(2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 4276617

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6665297) is (3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-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)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=CCc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(O)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)c1O.
What is the InChIKey of (3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is XFEBARYKURUUBE-NLEAXPPASA-N. The full InChI is InChI=1S/C26H23NO6/c1-3-5-13-6-4-7-15(24(13)30)20-14-8-9-16-21(26(32)27(33)25(16)31)17(14)11-18-19(28)10-12(2)23(29)22(18)20/h3-4,6-8,10,16-17,20-21,30,33H,1,5,9,11H2,2H3/t16-,17+,20+,21-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 445.47 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6665297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).