4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione

C18H20O7 — CID 10991655

IUPAC4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione
SMILESCCCC(=O)CCC1=C(O)c2c(cc(OC)c(OC)c2O)C(=O)C1=O
InChIInChI=1S/C18H20O7/c1-4-5-9(19)6-7-10-14(20)13-11(16(22)15(10)21)8-12(24-2)18(25-3)17(13)23/h8,20,23H,4-7H2,1-3H3
InChIKeyVBCLWCRRZXKXIS-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.59
Rot. Bonds7

About 4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione

4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione (PubChem CID 10991655) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is 4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione.

Molecular Properties

Compound Name4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione
PubChem CID10991655
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione
SMILESCCCC(=O)CCC1=C(O)c2c(cc(OC)c(OC)c2O)C(=O)C1=O
InChIInChI=1S/C18H20O7/c1-4-5-9(19)6-7-10-14(20)13-11(16(22)15(10)21)8-12(24-2)18(25-3)17(13)23/h8,20,23H,4-7H2,1-3H3
InChIKeyVBCLWCRRZXKXIS-UHFFFAOYSA-N
XLogP2.59
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione?
The IUPAC name of 4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione (CID 10991655) is 4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione.
What is the SMILES notation for 4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione?
The canonical SMILES for 4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione is CCCC(=O)CCC1=C(O)c2c(cc(OC)c(OC)c2O)C(=O)C1=O.
What is the InChIKey of 4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione?
The InChIKey is VBCLWCRRZXKXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O7/c1-4-5-9(19)6-7-10-14(20)13-11(16(22)15(10)21)8-12(24-2)18(25-3)17(13)23/h8,20,23H,4-7H2,1-3H3.
What are the key properties of 4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione?
4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione has a molecular weight of 348.35 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-6,7-dimethoxy-3-(3-oxohexyl)naphthalene-1,2-dione is sourced from PubChem (CID 10991655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).