3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one

C17H16O6 — CID 102189817

IUPAC3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one
SMILESCOc1cc(OC)c2c(OC)cc(OC)c3c2c1C(=O)C=C3O
InChIInChI=1S/C17H16O6/c1-20-10-6-12(22-3)16-13(23-4)7-11(21-2)15-9(19)5-8(18)14(10)17(15)16/h5-7,18H,1-4H3
InChIKeyVDWZBKRPRSBJFF-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.97
Rot. Bonds4

About 3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one

3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one (PubChem CID 102189817) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is 3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one.

Molecular Properties

Compound Name3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one
PubChem CID102189817
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one
SMILESCOc1cc(OC)c2c(OC)cc(OC)c3c2c1C(=O)C=C3O
InChIInChI=1S/C17H16O6/c1-20-10-6-12(22-3)16-13(23-4)7-11(21-2)15-9(19)5-8(18)14(10)17(15)16/h5-7,18H,1-4H3
InChIKeyVDWZBKRPRSBJFF-UHFFFAOYSA-N
XLogP2.97
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one?
The IUPAC name of 3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one (CID 102189817) is 3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one.
What is the SMILES notation for 3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one?
The canonical SMILES for 3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one is COc1cc(OC)c2c(OC)cc(OC)c3c2c1C(=O)C=C3O.
What is the InChIKey of 3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one?
The InChIKey is VDWZBKRPRSBJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-20-10-6-12(22-3)16-13(23-4)7-11(21-2)15-9(19)5-8(18)14(10)17(15)16/h5-7,18H,1-4H3.
What are the key properties of 3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one?
3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one has a molecular weight of 316.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one is sourced from PubChem (CID 102189817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).