8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione

C21H22O6 — CID 144566318

IUPAC8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione
SMILESCOC1=CC=CC2C(=O)C3C(O)=C4CC(C(C)=O)CCC4=C(O)C3C(=O)C12
InChIInChI=1S/C21H22O6/c1-9(22)10-6-7-11-13(8-10)20(25)16-17(18(11)23)21(26)15-12(19(16)24)4-3-5-14(15)27-2/h3-5,10,12,15-17,23,25H,6-8H2,1-2H3
InChIKeyUHFNNIMFFGSTAN-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.73
Rot. Bonds2

About 8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione

8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione (PubChem CID 144566318) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is 8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione.

Molecular Properties

Compound Name8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione
PubChem CID144566318
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione
SMILESCOC1=CC=CC2C(=O)C3C(O)=C4CC(C(C)=O)CCC4=C(O)C3C(=O)C12
InChIInChI=1S/C21H22O6/c1-9(22)10-6-7-11-13(8-10)20(25)16-17(18(11)23)21(26)15-12(19(16)24)4-3-5-14(15)27-2/h3-5,10,12,15-17,23,25H,6-8H2,1-2H3
InChIKeyUHFNNIMFFGSTAN-UHFFFAOYSA-N
XLogP2.73
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione?
The IUPAC name of 8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione (CID 144566318) is 8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione.
What is the SMILES notation for 8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione?
The canonical SMILES for 8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione is COC1=CC=CC2C(=O)C3C(O)=C4CC(C(C)=O)CCC4=C(O)C3C(=O)C12.
What is the InChIKey of 8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione?
The InChIKey is UHFNNIMFFGSTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-9(22)10-6-7-11-13(8-10)20(25)16-17(18(11)23)21(26)15-12(19(16)24)4-3-5-14(15)27-2/h3-5,10,12,15-17,23,25H,6-8H2,1-2H3.
What are the key properties of 8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione?
8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione has a molecular weight of 370.40 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-6,11-dihydroxy-1-methoxy-4a,5a,7,8,9,10,11a,12a-octahydrotetracene-5,12-dione is sourced from PubChem (CID 144566318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).