1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione

C25H32O6 — CID 118082953

IUPAC1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)C1C(=O)C2=C(O)c3c(O)c(C(C)(C)C)cc(C)c3CC2CC1CCO
InChIInChI=1S/C25H32O6/c1-12-8-17(25(3,4)5)22(29)21-16(12)11-15-10-14(6-7-26)19(18(28)9-13(2)27)23(30)20(15)24(21)31/h8,14-15,19,26,29,31H,6-7,9-11H2,1-5H3
InChIKeyNJSPZOKQKZJSNE-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.58
Rot. Bonds5

About 1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione

1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione (PubChem CID 118082953) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione
PubChem CID118082953
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)C1C(=O)C2=C(O)c3c(O)c(C(C)(C)C)cc(C)c3CC2CC1CCO
InChIInChI=1S/C25H32O6/c1-12-8-17(25(3,4)5)22(29)21-16(12)11-15-10-14(6-7-26)19(18(28)9-13(2)27)23(30)20(15)24(21)31/h8,14-15,19,26,29,31H,6-7,9-11H2,1-5H3
InChIKeyNJSPZOKQKZJSNE-UHFFFAOYSA-N
XLogP3.58
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione
CID 118083422
9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 136929524
(4S,4aS,5aR,12aR)-9-tert-butyl-7-(1-chloroethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505568
3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol
CID 158551849
(4aR,11aR,12aS)-3-acetyl-1,10-bis(dimethylamino)-8-[(2,2-dimethylpropylamino)methyl]-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 158302301
(1S,4aR,11aR,12aS)-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-10-(3-nitrophenyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 123509904
9-tert-butyl-7-[3-[(dimethylamino)methyl]-5-methoxyphenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722494
7-tert-butyl-8-hydroxy-5-methyl-1,2,3,4,4a,9a-hexahydrofluoren-9-one
CID 15157197
N-[[(6aR,10aS,11aR)-3-tert-butyl-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methyl]pyridine-3-carboxamide
CID 58647735
6-tert-butyl-3-[[4-[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-2,5-dipropylpiperazin-1-yl]methyl]-2,4-dimethylphenol
CID 139881143
(12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722046
(4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol
CID 54735840

Frequently Asked Questions

What is the IUPAC name of 1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione?
The IUPAC name of 1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione (CID 118082953) is 1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione.
What is the SMILES notation for 1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione?
The canonical SMILES for 1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione is CC(=O)CC(=O)C1C(=O)C2=C(O)c3c(O)c(C(C)(C)C)cc(C)c3CC2CC1CCO.
What is the InChIKey of 1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione?
The InChIKey is NJSPZOKQKZJSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-12-8-17(25(3,4)5)22(29)21-16(12)11-15-10-14(6-7-26)19(18(28)9-13(2)27)23(30)20(15)24(21)31/h8,14-15,19,26,29,31H,6-7,9-11H2,1-5H3.
What are the key properties of 1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione?
1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione has a molecular weight of 428.53 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-tert-butyl-8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione is sourced from PubChem (CID 118082953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).