2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione

C24H26O8 — CID 162842870

IUPAC2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione
SMILESCOc1c(O)c2c3c(c(O)c(CC=C(C)C)c(C)c3c1OC)C(=O)C(O)(CC(C)=O)C2=O
InChIInChI=1S/C24H26O8/c1-10(2)7-8-13-12(4)14-15-16(18(13)26)22(28)24(30,9-11(3)25)23(29)17(15)19(27)21(32-6)20(14)31-5/h7,26-27,30H,8-9H2,1-6H3
InChIKeyPYRBNXCKHYFKKU-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.17
Rot. Bonds6

About 2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione

2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione (PubChem CID 162842870) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is 2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione.

Molecular Properties

Compound Name2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione
PubChem CID162842870
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione
SMILESCOc1c(O)c2c3c(c(O)c(CC=C(C)C)c(C)c3c1OC)C(=O)C(O)(CC(C)=O)C2=O
InChIInChI=1S/C24H26O8/c1-10(2)7-8-13-12(4)14-15-16(18(13)26)22(28)24(30,9-11(3)25)23(29)17(15)19(27)21(32-6)20(14)31-5/h7,26-27,30H,8-9H2,1-6H3
InChIKeyPYRBNXCKHYFKKU-UHFFFAOYSA-N
XLogP3.17
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,5-dihydroxy-6-methoxy-4-methyl-3-(3-methylbut-2-enyl)benzaldehyde
CID 91249519
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
(3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 162886472
3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate
CID 89003312
2,3-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,4-diol
CID 10992743
2-[(2Z,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 175646711
2-[(2E,6E,10E,14E,18Z,22Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 66563646
2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 85358878
2-[(2E,6Z,10E,14Z,18E,22E,26E,30E,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 163183422
CID 59741466
CID 59741466
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
5-(3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl)-3-methoxy-6-methylbenzene-1,2,4-triol
CID 25203764

Frequently Asked Questions

What is the IUPAC name of 2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione?
The IUPAC name of 2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione (CID 162842870) is 2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione.
What is the SMILES notation for 2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione?
The canonical SMILES for 2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione is COc1c(O)c2c3c(c(O)c(CC=C(C)C)c(C)c3c1OC)C(=O)C(O)(CC(C)=O)C2=O.
What is the InChIKey of 2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione?
The InChIKey is PYRBNXCKHYFKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8/c1-10(2)7-8-13-12(4)14-15-16(18(13)26)22(28)24(30,9-11(3)25)23(29)17(15)19(27)21(32-6)20(14)31-5/h7,26-27,30H,8-9H2,1-6H3.
What are the key properties of 2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione?
2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione has a molecular weight of 442.46 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione is sourced from PubChem (CID 162842870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).