3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione

C23H22O7 — CID 118083202

IUPAC3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
SMILESCC(=O)Cc1ccc2c(c1O)C(O)=C1C(=O)C3C(O)=C(C(C)=O)C(=O)CC3CC1C2
InChIInChI=1S/C23H22O7/c1-9(24)5-12-4-3-11-6-13-7-14-8-15(26)16(10(2)25)21(28)19(14)23(30)18(13)22(29)17(11)20(12)27/h3-4,13-14,19,27-29H,5-8H2,1-2H3
InChIKeyRIKORQWMZAFUHV-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.54
Rot. Bonds3

About 3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione

3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione (PubChem CID 118083202) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is 3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione.

Molecular Properties

Compound Name3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
PubChem CID118083202
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
SMILESCC(=O)Cc1ccc2c(c1O)C(O)=C1C(=O)C3C(O)=C(C(C)=O)C(=O)CC3CC1C2
InChIInChI=1S/C23H22O7/c1-9(24)5-12-4-3-11-6-13-7-14-8-15(26)16(10(2)25)21(28)19(14)23(30)18(13)22(29)17(11)20(12)27/h3-4,13-14,19,27-29H,5-8H2,1-2H3
InChIKeyRIKORQWMZAFUHV-UHFFFAOYSA-N
XLogP2.54
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1,10,11-trihydroxy-3,12-dioxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 70801795
(4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
CID 122680179
3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083227
3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione
CID 118015511
3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083515
1,11-dihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 71214265
(4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 163555865
methyl 3-(8-carbamoyl-4,5,7-trihydroxy-6,9-dioxo-6a,10,10a,11,11a,12-hexahydrotetracen-1-yl)propanoate;molecular hydrogen;hydrate
CID 158063407
1,10,11-trihydroxy-7-[(2-methylbutylamino)methyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082225
9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid
CID 166899144
1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118083535
(6R)-1,10,11-trihydroxy-6-methyl-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 146657226

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione?
The IUPAC name of 3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione (CID 118083202) is 3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione.
What is the SMILES notation for 3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione?
The canonical SMILES for 3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione is CC(=O)Cc1ccc2c(c1O)C(O)=C1C(=O)C3C(O)=C(C(C)=O)C(=O)CC3CC1C2.
What is the InChIKey of 3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione?
The InChIKey is RIKORQWMZAFUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O7/c1-9(24)5-12-4-3-11-6-13-7-14-8-15(26)16(10(2)25)21(28)19(14)23(30)18(13)22(29)17(11)20(12)27/h3-4,13-14,19,27-29H,5-8H2,1-2H3.
What are the key properties of 3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione?
3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione has a molecular weight of 410.42 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione is sourced from PubChem (CID 118083202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).