4a,8a-dimethyl-6-(2-methylprop-1-enoxy)-3,4,4b,5,6,9-hexahydro-1H-phenanthren-2-one

C20H28O2 — CID 102252878

IUPAC4a,8a-dimethyl-6-(2-methylprop-1-enoxy)-3,4,4b,5,6,9-hexahydro-1H-phenanthren-2-one
SMILESCC(C)=COC1C=CC2(C)CC=C3CC(=O)CCC3(C)C2C1
InChIInChI=1S/C20H28O2/c1-14(2)13-22-17-7-9-19(3)8-5-15-11-16(21)6-10-20(15,4)18(19)12-17/h5,7,9,13,17-18H,6,8,10-12H2,1-4H3
InChIKeyBBZUEEAJDFHYSJ-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.97
Rot. Bonds2

About 4a,8a-dimethyl-6-(2-methylprop-1-enoxy)-3,4,4b,5,6,9-hexahydro-1H-phenanthren-2-one

4a,8a-dimethyl-6-(2-methylprop-1-enoxy)-3,4,4b,5,6,9-hexahydro-1H-phenanthren-2-one (PubChem CID 102252878) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 4a,8a-dimethyl-6-(2-methylprop-1-enoxy)-3,4,4b,5,6,9-hexahydro-1H-phenanthren-2-one.

Molecular Properties

Compound Name4a,8a-dimethyl-6-(2-methylprop-1-enoxy)-3,4,4b,5,6,9-hexahydro-1H-phenanthren-2-one
PubChem CID102252878
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name4a,8a-dimethyl-6-(2-methylprop-1-enoxy)-3,4,4b,5,6,9-hexahydro-1H-phenanthren-2-one
SMILESCC(C)=COC1C=CC2(C)CC=C3CC(=O)CCC3(C)C2C1
InChIInChI=1S/C20H28O2/c1-14(2)13-22-17-7-9-19(3)8-5-15-11-16(21)6-10-20(15,4)18(19)12-17/h5,7,9,13,17-18H,6,8,10-12H2,1-4H3
InChIKeyBBZUEEAJDFHYSJ-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4a,8a-dimethyl-6-(2-methylprop-1-enoxy)-3,4,4b,5,6,9-hexahydro-1H-phenanthren-2-one?
The IUPAC name of 4a,8a-dimethyl-6-(2-methylprop-1-enoxy)-3,4,4b,5,6,9-hexahydro-1H-phenanthren-2-one (CID 102252878) is 4a,8a-dimethyl-6-(2-methylprop-1-enoxy)-3,4,4b,5,6,9-hexahydro-1H-phenanthren-2-one.
What is the SMILES notation for 4a,8a-dimethyl-6-(2-methylprop-1-enoxy)-3,4,4b,5,6,9-hexahydro-1H-phenanthren-2-one?
The canonical SMILES for 4a,8a-dimethyl-6-(2-methylprop-1-enoxy)-3,4,4b,5,6,9-hexahydro-1H-phenanthren-2-one is CC(C)=COC1C=CC2(C)CC=C3CC(=O)CCC3(C)C2C1.
What is the InChIKey of 4a,8a-dimethyl-6-(2-methylprop-1-enoxy)-3,4,4b,5,6,9-hexahydro-1H-phenanthren-2-one?
The InChIKey is BBZUEEAJDFHYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-14(2)13-22-17-7-9-19(3)8-5-15-11-16(21)6-10-20(15,4)18(19)12-17/h5,7,9,13,17-18H,6,8,10-12H2,1-4H3.
What are the key properties of 4a,8a-dimethyl-6-(2-methylprop-1-enoxy)-3,4,4b,5,6,9-hexahydro-1H-phenanthren-2-one?
4a,8a-dimethyl-6-(2-methylprop-1-enoxy)-3,4,4b,5,6,9-hexahydro-1H-phenanthren-2-one has a molecular weight of 300.44 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,8a-dimethyl-6-(2-methylprop-1-enoxy)-3,4,4b,5,6,9-hexahydro-1H-phenanthren-2-one is sourced from PubChem (CID 102252878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).