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

C21H24O6 — CID 118083422

IUPAC1-[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)ccc(C)c3CC2CC1CCO
InChIInChI=1S/C21H24O6/c1-10-3-4-15(24)19-14(10)9-13-8-12(5-6-22)17(16(25)7-11(2)23)20(26)18(13)21(19)27/h3-4,12-13,17,22,24,27H,5-9H2,1-2H3
InChIKeyVXQBRTSJZPRXAX-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.28
Rot. Bonds5

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

1-[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 118083422) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-[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-[8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione
PubChem CID118083422
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name1-[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)ccc(C)c3CC2CC1CCO
InChIInChI=1S/C21H24O6/c1-10-3-4-15(24)19-14(10)9-13-8-12(5-6-22)17(16(25)7-11(2)23)20(26)18(13)21(19)27/h3-4,12-13,17,22,24,27H,5-9H2,1-2H3
InChIKeyVXQBRTSJZPRXAX-UHFFFAOYSA-N
XLogP2.28
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118886260
(4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 159670304
5,8,9-trihydroxy-3,4,4a,10-tetrahydro-2H-anthracen-1-one
CID 66524912
3-[(6R,7S,8aR)-6-(3-amino-3-oxopropanoyl)-4,6,10-trihydroxy-7-(2-hydroxyethyl)-5-oxo-7,8,8a,9-tetrahydroanthracen-1-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 118083328
methyl 2-[[3-[6-(3-amino-3-oxopropanoyl)-7-[1-(dimethylamino)-2-hydroxyethyl]-4,10-dihydroxy-5-oxo-7,8,8a,9-tetrahydro-6H-anthracen-1-yl]benzoyl]amino]-3-hydroxypropanoate;molecular hydrogen;hydrate
CID 162010975
(4aS,5aR,12aR)-2-acetyl-10,11-dihydroxy-3-methyl-7-pentyl-4,4a,5,5a,6,12a-hexahydrotetracene-1,12-dione
CID 122680531
(4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 145496359
(4S,4aR,5aR,12aR)-4-(dimethylamino)-7-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 169444039
(4E,12aS)-2-acetyl-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-4-hydroxyimino-4a,5,5a,6-tetrahydrotetracene-1,12-dione
CID 59597473
(4aS,5aR)-7-(5-ethenyl-2-methylphenyl)-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118952002

Frequently Asked Questions

What is the IUPAC name of 1-[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-[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) is 1-[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-[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-[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)ccc(C)c3CC2CC1CCO.
What is the InChIKey of 1-[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 VXQBRTSJZPRXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-10-3-4-15(24)19-14(10)9-13-8-12(5-6-22)17(16(25)7-11(2)23)20(26)18(13)21(19)27/h3-4,12-13,17,22,24,27H,5-9H2,1-2H3.
What are the key properties of 1-[8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione?
1-[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 372.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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 118083422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).