(3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione

C23H21NO4 — CID 11845381

IUPAC(3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione
SMILESCC1(C)Oc2cc(O)ccc2[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C23H21NO4/c1-23(2)17-11-10-16-20(19(17)15-9-8-14(25)12-18(15)28-23)22(27)24(21(16)26)13-6-4-3-5-7-13/h3-9,11-12,16,19-20,25H,10H2,1-2H3/t16-,19+,20-/m1/s1
InChIKeyAAWKBXMXBPWVMP-LSTHTHJFSA-N
MW375.42 g/mol
LogP3.78
Rot. Bonds1

About (3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione

(3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione (PubChem CID 11845381) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione
PubChem CID11845381
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione
SMILESCC1(C)Oc2cc(O)ccc2[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C23H21NO4/c1-23(2)17-11-10-16-20(19(17)15-9-8-14(25)12-18(15)28-23)22(27)24(21(16)26)13-6-4-3-5-7-13/h3-9,11-12,16,19-20,25H,10H2,1-2H3/t16-,19+,20-/m1/s1
InChIKeyAAWKBXMXBPWVMP-LSTHTHJFSA-N
XLogP3.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione with MolForge

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Related Compounds

(3aR,11bR,11cS)-6,6-dimethyl-3a,4,11b,11c-tetrahydro-[2]benzofuro[5,4-c]chromene-1,3-dione
CID 122383599
(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-chlorophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657884
6-(2-chloro-4-hydroxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3532720
(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657886
6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3550685
6-(2-chloro-4-hydroxyphenyl)-2-(4-ethylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3311458
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658221
6-(5-bromo-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4145294
2-(4-anilinophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4050372
[3-[2-(3-boronophenyl)-6-(4-hydroxy-2-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-8-yl]phenyl]boronic acid
CID 3295971
2,8-bis(4-ethenylphenyl)-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5094671
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2,8-diphenyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637865

Frequently Asked Questions

What is the IUPAC name of (3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione?
The IUPAC name of (3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione (CID 11845381) is (3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione.
What is the SMILES notation for (3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione?
The canonical SMILES for (3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione is CC1(C)Oc2cc(O)ccc2[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of (3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione?
The InChIKey is AAWKBXMXBPWVMP-LSTHTHJFSA-N. The full InChI is InChI=1S/C23H21NO4/c1-23(2)17-11-10-16-20(19(17)15-9-8-14(25)12-18(15)28-23)22(27)24(21(16)26)13-6-4-3-5-7-13/h3-9,11-12,16,19-20,25H,10H2,1-2H3/t16-,19+,20-/m1/s1.
What are the key properties of (3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione?
(3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione has a molecular weight of 375.42 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11bR,11cS)-9-hydroxy-6,6-dimethyl-2-phenyl-3a,4,11b,11c-tetrahydrochromeno[4,3-e]isoindole-1,3-dione is sourced from PubChem (CID 11845381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).