3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione

C24H20O7 — CID 118083227

IUPAC3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
SMILESCC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(O)ccc(-c5ccco5)c4CC3CC2CC1=O
InChIInChI=1S/C24H20O7/c1-10(25)18-16(27)9-12-7-11-8-14-13(17-3-2-6-31-17)4-5-15(26)21(14)24(30)19(11)23(29)20(12)22(18)28/h2-6,11-12,20,26,28,30H,7-9H2,1H3
InChIKeyDMBXVQCOQIUWTK-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.67
Rot. Bonds2

About 3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione

3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione (PubChem CID 118083227) has the molecular formula C24H20O7 and a molecular weight of 420.42 g/mol. Its IUPAC name is 3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione.

Molecular Properties

Compound Name3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
PubChem CID118083227
Molecular FormulaC24H20O7
Molecular Weight420.42 g/mol
Exact Mass420.12
IUPAC Name3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
SMILESCC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(O)ccc(-c5ccco5)c4CC3CC2CC1=O
InChIInChI=1S/C24H20O7/c1-10(25)18-16(27)9-12-7-11-8-14-13(17-3-2-6-31-17)4-5-15(26)21(14)24(30)19(11)23(29)20(12)22(18)28/h2-6,11-12,20,26,28,30H,7-9H2,1H3
InChIKeyDMBXVQCOQIUWTK-UHFFFAOYSA-N
XLogP3.67
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.67
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

3-acetyl-10-(6-chloro-3-pyridinyl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083515
1,10,11-trihydroxy-7-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949837
1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 162544181
(4aS,5aR,12aR)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54689979
(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
3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083202
1,10,11-trihydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 67557598
1,10,11-trihydroxy-7-[(E)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949856
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722250
(6R)-1,10,11-trihydroxy-6-methyl-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 146657226
7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-1,10,11-trihydroxy-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118082266
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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione?
The IUPAC name of 3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione (CID 118083227) is 3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione.
What is the SMILES notation for 3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione?
The canonical SMILES for 3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione is CC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(O)ccc(-c5ccco5)c4CC3CC2CC1=O.
What is the InChIKey of 3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione?
The InChIKey is DMBXVQCOQIUWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O7/c1-10(25)18-16(27)9-12-7-11-8-14-13(17-3-2-6-31-17)4-5-15(26)21(14)24(30)19(11)23(29)20(12)22(18)28/h2-6,11-12,20,26,28,30H,7-9H2,1H3.
What are the key properties of 3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione?
3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione has a molecular weight of 420.42 g/mol, XLogP of 3.67, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-10-(furan-2-yl)-4,6,7-trihydroxy-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione is sourced from PubChem (CID 118083227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).