(8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione

C24H30O5 — CID 27556789

IUPAC(8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione
SMILESCOc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)O[C@]2(O)CC(C)(C)CC(=O)[C@H]12
InChIInChI=1S/C24H30O5/c1-22(2)10-15(25)20-18(12-22)29-24(27)13-23(3,4)11-16(26)21(24)19(20)14-8-6-7-9-17(14)28-5/h6-9,19,21,27H,10-13H2,1-5H3/t19-,21-,24-/m1/s1
InChIKeyNMOVZZLGMACDGB-ZILOHOTNSA-N
MW398.50 g/mol
LogP4.15
Rot. Bonds2

About (8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione

(8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione (PubChem CID 27556789) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione.

Molecular Properties

Compound Name(8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione
PubChem CID27556789
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name(8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione
SMILESCOc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)O[C@]2(O)CC(C)(C)CC(=O)[C@H]12
InChIInChI=1S/C24H30O5/c1-22(2)10-15(25)20-18(12-22)29-24(27)13-23(3,4)11-16(26)21(24)19(20)14-8-6-7-9-17(14)28-5/h6-9,19,21,27H,10-13H2,1-5H3/t19-,21-,24-/m1/s1
InChIKeyNMOVZZLGMACDGB-ZILOHOTNSA-N
XLogP4.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione with MolForge

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Related Compounds

10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione
CID 5045476
(2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 15054473
2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one
CID 90734579
ethyl (4R)-2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2297819
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 22295716
(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 7064776
(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 741919
cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961432
(9R)-9-(2,3-dimethoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 7313199
9-(2-methoxyphenyl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 1362259
methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 11002036
3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 171919273

Frequently Asked Questions

What is the IUPAC name of (8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione?
The IUPAC name of (8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione (CID 27556789) is (8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione.
What is the SMILES notation for (8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione?
The canonical SMILES for (8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione is COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)O[C@]2(O)CC(C)(C)CC(=O)[C@H]12.
What is the InChIKey of (8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione?
The InChIKey is NMOVZZLGMACDGB-ZILOHOTNSA-N. The full InChI is InChI=1S/C24H30O5/c1-22(2)10-15(25)20-18(12-22)29-24(27)13-23(3,4)11-16(26)21(24)19(20)14-8-6-7-9-17(14)28-5/h6-9,19,21,27H,10-13H2,1-5H3/t19-,21-,24-/m1/s1.
What are the key properties of (8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione?
(8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione has a molecular weight of 398.50 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione is sourced from PubChem (CID 27556789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).