(4aR)-1,1,4a-trimethyl-7,8-dihydro-6H-phenanthren-2-one

C17H20O — CID 68990586

IUPAC(4aR)-1,1,4a-trimethyl-7,8-dihydro-6H-phenanthren-2-one
SMILESCC1(C)C(=O)C=C[C@]2(C)C3=CCCCC3=CC=C12
InChIInChI=1S/C17H20O/c1-16(2)14-9-8-12-6-4-5-7-13(12)17(14,3)11-10-15(16)18/h7-11H,4-6H2,1-3H3/t17-/m1/s1
InChIKeyAUHJJYIMTJFDEG-QGZVFWFLSA-N
MW240.35 g/mol
LogP4.13
Rot. Bonds

About (4aR)-1,1,4a-trimethyl-7,8-dihydro-6H-phenanthren-2-one

(4aR)-1,1,4a-trimethyl-7,8-dihydro-6H-phenanthren-2-one (PubChem CID 68990586) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is (4aR)-1,1,4a-trimethyl-7,8-dihydro-6H-phenanthren-2-one.

Molecular Properties

Compound Name(4aR)-1,1,4a-trimethyl-7,8-dihydro-6H-phenanthren-2-one
PubChem CID68990586
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name(4aR)-1,1,4a-trimethyl-7,8-dihydro-6H-phenanthren-2-one
SMILESCC1(C)C(=O)C=C[C@]2(C)C3=CCCCC3=CC=C12
InChIInChI=1S/C17H20O/c1-16(2)14-9-8-12-6-4-5-7-13(12)17(14,3)11-10-15(16)18/h7-11H,4-6H2,1-3H3/t17-/m1/s1
InChIKeyAUHJJYIMTJFDEG-QGZVFWFLSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR)-1,1,4a-trimethyl-7,8-dihydro-6H-phenanthren-2-one?
The IUPAC name of (4aR)-1,1,4a-trimethyl-7,8-dihydro-6H-phenanthren-2-one (CID 68990586) is (4aR)-1,1,4a-trimethyl-7,8-dihydro-6H-phenanthren-2-one.
What is the SMILES notation for (4aR)-1,1,4a-trimethyl-7,8-dihydro-6H-phenanthren-2-one?
The canonical SMILES for (4aR)-1,1,4a-trimethyl-7,8-dihydro-6H-phenanthren-2-one is CC1(C)C(=O)C=C[C@]2(C)C3=CCCCC3=CC=C12.
What is the InChIKey of (4aR)-1,1,4a-trimethyl-7,8-dihydro-6H-phenanthren-2-one?
The InChIKey is AUHJJYIMTJFDEG-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H20O/c1-16(2)14-9-8-12-6-4-5-7-13(12)17(14,3)11-10-15(16)18/h7-11H,4-6H2,1-3H3/t17-/m1/s1.
What are the key properties of (4aR)-1,1,4a-trimethyl-7,8-dihydro-6H-phenanthren-2-one?
(4aR)-1,1,4a-trimethyl-7,8-dihydro-6H-phenanthren-2-one has a molecular weight of 240.35 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1,1,4a-trimethyl-7,8-dihydro-6H-phenanthren-2-one is sourced from PubChem (CID 68990586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).