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

C27H23NO6 — CID 6666308

IUPAC(3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-2,8-dimethyl-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](C1=COc3ccc(O)cc3C1)C1=CC[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C27H23NO6/c1-12-7-20(30)19-10-18-16(4-5-17-23(18)27(33)28(2)26(17)32)22(24(19)25(12)31)14-8-13-9-15(29)3-6-21(13)34-11-14/h3-4,6-7,9,11,17-18,22-23,29H,5,8,10H2,1-2H3/t17-,18+,22-,23-/m0/s1
InChIKeyQIOWNYHHJLYBTI-WKZKVMAPSA-N
MW457.48 g/mol
LogP2.80
Rot. Bonds1

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

(3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6666308) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-2,8-dimethyl-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-(6-hydroxy-4H-chromen-3-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6666308
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name(3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-2,8-dimethyl-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](C1=COc3ccc(O)cc3C1)C1=CC[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]1C2
InChIInChI=1S/C27H23NO6/c1-12-7-20(30)19-10-18-16(4-5-17-23(18)27(33)28(2)26(17)32)22(24(19)25(12)31)14-8-13-9-15(29)3-6-21(13)34-11-14/h3-4,6-7,9,11,17-18,22-23,29H,5,8,10H2,1-2H3/t17-,18+,22-,23-/m0/s1
InChIKeyQIOWNYHHJLYBTI-WKZKVMAPSA-N
XLogP2.80
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.80
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'}

Analyze (3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

6-(6-hydroxy-4H-chromen-3-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5006494
(3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664793
4-[6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 4174338
(3aS,6R,11aS,11bR)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 6663297
2-benzyl-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4131049
(3aS,6R,11aS,11bR)-2-(4-acetylphenyl)-9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663288
9-bromo-2-(4-ethenylphenyl)-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5049423
9-bromo-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3460185
(3aS,6R,11aS,11bR)-6-(3-hydroxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663876
6-(2-hydroxy-4-methoxyphenyl)-2,9-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5150619
6-(3-ethoxy-4-hydroxyphenyl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3602348
(3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666194

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-2,8-dimethyl-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-(6-hydroxy-4H-chromen-3-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6666308) is (3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-2,8-dimethyl-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-(6-hydroxy-4H-chromen-3-yl)-2,8-dimethyl-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-(6-hydroxy-4H-chromen-3-yl)-2,8-dimethyl-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](C1=COc3ccc(O)cc3C1)C1=CC[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]1C2.
What is the InChIKey of (3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is QIOWNYHHJLYBTI-WKZKVMAPSA-N. The full InChI is InChI=1S/C27H23NO6/c1-12-7-20(30)19-10-18-16(4-5-17-23(18)27(33)28(2)26(17)32)22(24(19)25(12)31)14-8-13-9-15(29)3-6-21(13)34-11-14/h3-4,6-7,9,11,17-18,22-23,29H,5,8,10H2,1-2H3/t17-,18+,22-,23-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 457.48 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-2,8-dimethyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6666308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).