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

C21H28O2 — CID 101347570

IUPAC6-methoxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one
SMILESCOc1cc2c(cc1C(C)C)CCC1(C)C2=CC(=O)CC1(C)C
InChIInChI=1S/C21H28O2/c1-13(2)16-9-14-7-8-21(5)18(17(14)11-19(16)23-6)10-15(22)12-20(21,3)4/h9-11,13H,7-8,12H2,1-6H3
InChIKeyOCTVADHABIHYFE-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.15
Rot. Bonds2

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

6-methoxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one (PubChem CID 101347570) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 6-methoxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one.

Molecular Properties

Compound Name6-methoxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one
PubChem CID101347570
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name6-methoxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one
SMILESCOc1cc2c(cc1C(C)C)CCC1(C)C2=CC(=O)CC1(C)C
InChIInChI=1S/C21H28O2/c1-13(2)16-9-14-7-8-21(5)18(17(14)11-19(16)23-6)10-15(22)12-20(21,3)4/h9-11,13H,7-8,12H2,1-6H3
InChIKeyOCTVADHABIHYFE-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-methoxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one with MolForge

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Related Compounds

5,6-dihydroxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one
CID 10903130
6-methoxy-7-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one
CID 121429782
2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 62934537
7-methoxy-1,1,4a-trimethyl-6-propan-2-yl-3,9-dihydro-2H-phenanthren-4-one
CID 11012423
2-ethoxy-6,7-dimethoxy-10a-methyl-9,10-dihydrophenanthren-3-one
CID 12582504
6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 628775
(1R,11S)-4-methoxy-1,11-dimethyl-5-propan-2-yltetracyclo[7.5.1.02,7.011,15]pentadeca-2,4,6,9(15)-tetraen-8-one
CID 134298428
8-methoxy-7-propan-2-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;hydrochloride
CID 82158690
(4-methoxy-2-methyl-5-propan-2-ylphenyl)-(1-methylcyclopropyl)methanamine
CID 82296040
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
1-(3-methoxy-4-propan-2-ylphenyl)pyrrolidin-2-one
CID 146634256
5-methoxy-2,2,4-trimethyl-7-propan-2-yl-1,3-dihydroindene
CID 11746525

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one?
The IUPAC name of 6-methoxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one (CID 101347570) is 6-methoxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one.
What is the SMILES notation for 6-methoxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one?
The canonical SMILES for 6-methoxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one is COc1cc2c(cc1C(C)C)CCC1(C)C2=CC(=O)CC1(C)C.
What is the InChIKey of 6-methoxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one?
The InChIKey is OCTVADHABIHYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-13(2)16-9-14-7-8-21(5)18(17(14)11-19(16)23-6)10-15(22)12-20(21,3)4/h9-11,13H,7-8,12H2,1-6H3.
What are the key properties of 6-methoxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one?
6-methoxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one has a molecular weight of 312.45 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,1,10a-trimethyl-7-propan-2-yl-9,10-dihydro-2H-phenanthren-3-one is sourced from PubChem (CID 101347570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).