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

C30H25NO6 — CID 6665346

IUPAC(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C1=O)[C@@H](c1ccc(OCc3ccccc3)cc1O)C1=CC[C@@H]3C(=O)NC(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C30H25NO6/c1-15-11-23(32)22-13-21-18(9-10-20-26(21)30(36)31-29(20)35)25(27(22)28(15)34)19-8-7-17(12-24(19)33)37-14-16-5-3-2-4-6-16/h2-9,11-12,20-21,25-26,33H,10,13-14H2,1H3,(H,31,35,36)/t20-,21+,25+,26-/m0/s1
InChIKeyJQUIMYLQOYPASM-MZFMZNHHSA-N
MW495.53 g/mol
LogP3.69
Rot. Bonds4

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

(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6665346) has the molecular formula C30H25NO6 and a molecular weight of 495.53 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6665346
Molecular FormulaC30H25NO6
Molecular Weight495.53 g/mol
Exact Mass495.17
IUPAC Name(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C1=O)[C@@H](c1ccc(OCc3ccccc3)cc1O)C1=CC[C@@H]3C(=O)NC(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C30H25NO6/c1-15-11-23(32)22-13-21-18(9-10-20-26(21)30(36)31-29(20)35)25(27(22)28(15)34)19-8-7-17(12-24(19)33)37-14-16-5-3-2-4-6-16/h2-9,11-12,20-21,25-26,33H,10,13-14H2,1H3,(H,31,35,36)/t20-,21+,25+,26-/m0/s1
InChIKeyJQUIMYLQOYPASM-MZFMZNHHSA-N
XLogP3.69
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.69
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663826
(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
2-(4-ethylphenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4140271
(3aS,6R,11aS,11bR)-2-tert-butyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663816
6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4204928
6-(2-chloro-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4278159
(3aS,6R,11aS,11bR)-2-(4-anilinophenyl)-6-(2-hydroxy-4-phenylmethoxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663827
(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665080
(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
3-[6-(2-hydroxy-4-methoxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
CID 5016712
2-benzyl-6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4229405
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6665346) is (3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)[C@@H](c1ccc(OCc3ccccc3)cc1O)C1=CC[C@@H]3C(=O)NC(=O)[C@@H]3[C@@H]1C2.
What is the InChIKey of (3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is JQUIMYLQOYPASM-MZFMZNHHSA-N. The full InChI is InChI=1S/C30H25NO6/c1-15-11-23(32)22-13-21-18(9-10-20-26(21)30(36)31-29(20)35)25(27(22)28(15)34)19-8-7-17(12-24(19)33)37-14-16-5-3-2-4-6-16/h2-9,11-12,20-21,25-26,33H,10,13-14H2,1H3,(H,31,35,36)/t20-,21+,25+,26-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 495.53 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6665346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).