8-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2H-phenanthrene-9,10-dione

C20H22O4 — CID 5318272

IUPAC8-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2H-phenanthrene-9,10-dione
SMILESCOc1cc2c(c(O)c1C(C)C)C(=O)C(=O)C1=C2C=CCC1(C)C
InChIInChI=1S/C20H22O4/c1-10(2)14-13(24-5)9-12-11-7-6-8-20(3,4)16(11)19(23)18(22)15(12)17(14)21/h6-7,9-10,21H,8H2,1-5H3
InChIKeyWVJPPTZRYGXCIQ-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.03
Rot. Bonds2

About 8-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2H-phenanthrene-9,10-dione

8-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2H-phenanthrene-9,10-dione (PubChem CID 5318272) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 8-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2H-phenanthrene-9,10-dione.

Molecular Properties

Compound Name8-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2H-phenanthrene-9,10-dione
PubChem CID5318272
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name8-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2H-phenanthrene-9,10-dione
SMILESCOc1cc2c(c(O)c1C(C)C)C(=O)C(=O)C1=C2C=CCC1(C)C
InChIInChI=1S/C20H22O4/c1-10(2)14-13(24-5)9-12-11-7-6-8-20(3,4)16(11)19(23)18(22)15(12)17(14)21/h6-7,9-10,21H,8H2,1-5H3
InChIKeyWVJPPTZRYGXCIQ-UHFFFAOYSA-N
XLogP4.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 8-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2H-phenanthrene-9,10-dione?
The IUPAC name of 8-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2H-phenanthrene-9,10-dione (CID 5318272) is 8-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2H-phenanthrene-9,10-dione.
What is the SMILES notation for 8-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2H-phenanthrene-9,10-dione?
The canonical SMILES for 8-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2H-phenanthrene-9,10-dione is COc1cc2c(c(O)c1C(C)C)C(=O)C(=O)C1=C2C=CCC1(C)C.
What is the InChIKey of 8-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2H-phenanthrene-9,10-dione?
The InChIKey is WVJPPTZRYGXCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-10(2)14-13(24-5)9-12-11-7-6-8-20(3,4)16(11)19(23)18(22)15(12)17(14)21/h6-7,9-10,21H,8H2,1-5H3.
What are the key properties of 8-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2H-phenanthrene-9,10-dione?
8-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2H-phenanthrene-9,10-dione has a molecular weight of 326.39 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2H-phenanthrene-9,10-dione is sourced from PubChem (CID 5318272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).