7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one

C21H28O2 — CID 11012423

IUPAC7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one
SMILESCOc1cc2c(cc1C(C)C)C1(C)C(=O)CCC(C)(C)C1=CC2
InChIInChI=1S/C21H28O2/c1-13(2)15-12-16-14(11-17(15)23-6)7-8-18-20(3,4)10-9-19(22)21(16,18)5/h8,11-13H,7,9-10H2,1-6H3
InChIKeySESJPWFVIUJFIF-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.95
Rot. Bonds2

About 7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one

7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one (PubChem CID 11012423) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one.

Molecular Properties

Compound Name7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one
PubChem CID11012423
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one
SMILESCOc1cc2c(cc1C(C)C)C1(C)C(=O)CCC(C)(C)C1=CC2
InChIInChI=1S/C21H28O2/c1-13(2)15-12-16-14(11-17(15)23-6)7-8-18-20(3,4)10-9-19(22)21(16,18)5/h8,11-13H,7,9-10H2,1-6H3
InChIKeySESJPWFVIUJFIF-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one with MolForge

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Related Compounds

6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 628775
6-methoxy-7-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one
CID 121429782
6-methoxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one
CID 101347570
(4aR)-1,1,4a-trimethyl-7-propan-2-yl-4,9-dihydro-3H-phenanthren-2-one
CID 15275960
1-[1-(2,4-dimethoxy-5-propan-2-ylphenyl)cyclopropyl]ethanamine
CID 117413676
2-[1-(2,4-dimethoxy-5-propan-2-ylphenyl)cyclopropyl]acetic acid
CID 117446176
5'-methoxy-1,1,1',1'-tetramethyl-6,6'-di(propan-2-yl)-3,3'-spirobi[2H-indene]-5-ol
CID 123147657
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842299
10-hydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162821266
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117469278
(4-methoxy-2-methyl-5-propan-2-ylphenyl)-(1-methylcyclopropyl)methanamine
CID 82296040
1-(2,5-dimethoxy-4-propan-2-ylphenyl)cyclohexan-1-amine
CID 117444886

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one?
The IUPAC name of 7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one (CID 11012423) is 7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one.
What is the SMILES notation for 7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one?
The canonical SMILES for 7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one is COc1cc2c(cc1C(C)C)C1(C)C(=O)CCC(C)(C)C1=CC2.
What is the InChIKey of 7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one?
The InChIKey is SESJPWFVIUJFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-13(2)15-12-16-14(11-17(15)23-6)7-8-18-20(3,4)10-9-19(22)21(16,18)5/h8,11-13H,7,9-10H2,1-6H3.
What are the key properties of 7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one?
7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one has a molecular weight of 312.45 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one is sourced from PubChem (CID 11012423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).