5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one

C19H22O4 — CID 102239782

IUPAC5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one
SMILESCC(C)c1cc2c(O)cc3c(c2c(O)c1O)C(=O)CCC3(C)C
InChIInChI=1S/C19H22O4/c1-9(2)10-7-11-14(21)8-12-16(15(11)18(23)17(10)22)13(20)5-6-19(12,3)4/h7-9,21-23H,5-6H2,1-4H3
InChIKeyJGLJXSKAUCHGPY-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.33
Rot. Bonds1

About 5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one

5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one (PubChem CID 102239782) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one.

Molecular Properties

Compound Name5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one
PubChem CID102239782
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one
SMILESCC(C)c1cc2c(O)cc3c(c2c(O)c1O)C(=O)CCC3(C)C
InChIInChI=1S/C19H22O4/c1-9(2)10-7-11-14(21)8-12-16(15(11)18(23)17(10)22)13(20)5-6-19(12,3)4/h7-9,21-23H,5-6H2,1-4H3
InChIKeyJGLJXSKAUCHGPY-UHFFFAOYSA-N
XLogP4.33
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one?
The IUPAC name of 5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one (CID 102239782) is 5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one.
What is the SMILES notation for 5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one?
The canonical SMILES for 5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one is CC(C)c1cc2c(O)cc3c(c2c(O)c1O)C(=O)CCC3(C)C.
What is the InChIKey of 5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one?
The InChIKey is JGLJXSKAUCHGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-9(2)10-7-11-14(21)8-12-16(15(11)18(23)17(10)22)13(20)5-6-19(12,3)4/h7-9,21-23H,5-6H2,1-4H3.
What are the key properties of 5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one?
5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one has a molecular weight of 314.38 g/mol, XLogP of 4.33, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,9-trihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one is sourced from PubChem (CID 102239782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).