2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione

C19H16O7 — CID 90103861

IUPAC2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESCOc1c(O)c(O)c(O)c2c1C(=O)c1cc3c(c(O)c1C2=O)CCCC3
InChIInChI=1S/C19H16O7/c1-26-19-12-11(16(23)17(24)18(19)25)15(22)10-9(14(12)21)6-7-4-2-3-5-8(7)13(10)20/h6,20,23-25H,2-5H2,1H3
InChIKeyGFIJHKNVDUNJNQ-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.17
Rot. Bonds1

About 2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione

2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione (PubChem CID 90103861) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is 2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione.

Molecular Properties

Compound Name2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
PubChem CID90103861
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Name2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESCOc1c(O)c(O)c(O)c2c1C(=O)c1cc3c(c(O)c1C2=O)CCCC3
InChIInChI=1S/C19H16O7/c1-26-19-12-11(16(23)17(24)18(19)25)15(22)10-9(14(12)21)6-7-4-2-3-5-8(7)13(10)20/h6,20,23-25H,2-5H2,1H3
InChIKeyGFIJHKNVDUNJNQ-UHFFFAOYSA-N
XLogP2.17
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
The IUPAC name of 2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione (CID 90103861) is 2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione.
What is the SMILES notation for 2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
The canonical SMILES for 2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione is COc1c(O)c(O)c(O)c2c1C(=O)c1cc3c(c(O)c1C2=O)CCCC3.
What is the InChIKey of 2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
The InChIKey is GFIJHKNVDUNJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O7/c1-26-19-12-11(16(23)17(24)18(19)25)15(22)10-9(14(12)21)6-7-4-2-3-5-8(7)13(10)20/h6,20,23-25H,2-5H2,1H3.
What are the key properties of 2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione has a molecular weight of 356.33 g/mol, XLogP of 2.17, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetrahydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 90103861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).