5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one

C20H26O3 — CID 10903130

IUPAC5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one
SMILESCC(C)c1cc2c(c(O)c1O)C1=CC(=O)CC(C)(C)C1(C)CC2
InChIInChI=1S/C20H26O3/c1-11(2)14-8-12-6-7-20(5)15(16(12)18(23)17(14)22)9-13(21)10-19(20,3)4/h8-9,11,22-23H,6-7,10H2,1-5H3
InChIKeyGEMHHNAAMZOPIM-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.56
Rot. Bonds1

About 5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one

5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one (PubChem CID 10903130) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one.

Molecular Properties

Compound Name5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one
PubChem CID10903130
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one
SMILESCC(C)c1cc2c(c(O)c1O)C1=CC(=O)CC(C)(C)C1(C)CC2
InChIInChI=1S/C20H26O3/c1-11(2)14-8-12-6-7-20(5)15(16(12)18(23)17(14)22)9-13(21)10-19(20,3)4/h8-9,11,22-23H,6-7,10H2,1-5H3
InChIKeyGEMHHNAAMZOPIM-UHFFFAOYSA-N
XLogP4.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one?
The IUPAC name of 5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one (CID 10903130) is 5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one.
What is the SMILES notation for 5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one?
The canonical SMILES for 5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one is CC(C)c1cc2c(c(O)c1O)C1=CC(=O)CC(C)(C)C1(C)CC2.
What is the InChIKey of 5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one?
The InChIKey is GEMHHNAAMZOPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-11(2)14-8-12-6-7-20(5)15(16(12)18(23)17(14)22)9-13(21)10-19(20,3)4/h8-9,11,22-23H,6-7,10H2,1-5H3.
What are the key properties of 5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one?
5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one has a molecular weight of 314.43 g/mol, XLogP of 4.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one is sourced from PubChem (CID 10903130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).