(8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione

C23H25Cl2NO3 — CID 11860928

IUPAC(8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)[C@H]2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cc(Cl)c(O)c(Cl)c2)C1
InChIInChI=1S/C23H25Cl2NO3/c1-22(2)7-14-19(16(27)9-22)18(11-5-12(24)21(29)13(25)6-11)20-15(26-14)8-23(3,4)10-17(20)28/h5-6,18-19,29H,7-10H2,1-4H3/t18-,19-/m1/s1
InChIKeyWHTZXGZQGPGFQQ-RTBURBONSA-N
MW434.36 g/mol
LogP5.89
Rot. Bonds1

About (8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione

(8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione (PubChem CID 11860928) has the molecular formula C23H25Cl2NO3 and a molecular weight of 434.36 g/mol. Its IUPAC name is (8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name(8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
PubChem CID11860928
Molecular FormulaC23H25Cl2NO3
Molecular Weight434.36 g/mol
Exact Mass433.12
IUPAC Name(8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)[C@H]2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cc(Cl)c(O)c(Cl)c2)C1
InChIInChI=1S/C23H25Cl2NO3/c1-22(2)7-14-19(16(27)9-22)18(11-5-12(24)21(29)13(25)6-11)20-15(26-14)8-23(3,4)10-17(20)28/h5-6,18-19,29H,7-10H2,1-4H3/t18-,19-/m1/s1
InChIKeyWHTZXGZQGPGFQQ-RTBURBONSA-N
XLogP5.89
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione with MolForge

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Related Compounds

(9R)-3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7014014
(9S)-9-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 9497778
9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,7,8a,9,10-hexahydroacridine-1,8-dione
CID 4750793
2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate
CID 7401068
9-(3-imidazol-1-ylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 54431458
(9R)-9-(2,3-dimethoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7313199
cyclopentyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967975
2-[5-bromo-2-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl)phenoxy]acetate
CID 74712820
benzyl (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961404
(10S)-10-(4-hydroxyphenyl)-7,7-dimethyl-6,8,9a,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 6969516
9-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1034970
(10S,10aR)-10-(4-chlorophenyl)-7,7-dimethyl-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1004929

Frequently Asked Questions

What is the IUPAC name of (8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
The IUPAC name of (8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione (CID 11860928) is (8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione.
What is the SMILES notation for (8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
The canonical SMILES for (8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione is CC1(C)CC(=O)[C@H]2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2cc(Cl)c(O)c(Cl)c2)C1.
What is the InChIKey of (8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
The InChIKey is WHTZXGZQGPGFQQ-RTBURBONSA-N. The full InChI is InChI=1S/C23H25Cl2NO3/c1-22(2)7-14-19(16(27)9-22)18(11-5-12(24)21(29)13(25)6-11)20-15(26-14)8-23(3,4)10-17(20)28/h5-6,18-19,29H,7-10H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of (8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
(8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione has a molecular weight of 434.36 g/mol, XLogP of 5.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,9S)-9-(3,5-dichloro-4-hydroxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione is sourced from PubChem (CID 11860928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).