(4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione

C19H20O3 — CID 58862585

IUPAC(4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione
SMILESC=C1C(=O)C2C(C)(C)C(=O)C=C[C@@]2(C)c2cc(OC)ccc21
InChIInChI=1S/C19H20O3/c1-11-13-7-6-12(22-5)10-14(13)19(4)9-8-15(20)18(2,3)17(19)16(11)21/h6-10,17H,1H2,2-5H3/t17?,19-/m0/s1
InChIKeySZVYMSCRCGBLSH-NNBQYGFHSA-N
MW296.37 g/mol
LogP3.33
Rot. Bonds1

About (4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione

(4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione (PubChem CID 58862585) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione.

Molecular Properties

Compound Name(4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione
PubChem CID58862585
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name(4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione
SMILESC=C1C(=O)C2C(C)(C)C(=O)C=C[C@@]2(C)c2cc(OC)ccc21
InChIInChI=1S/C19H20O3/c1-11-13-7-6-12(22-5)10-14(13)19(4)9-8-15(20)18(2,3)17(19)16(11)21/h6-10,17H,1H2,2-5H3/t17?,19-/m0/s1
InChIKeySZVYMSCRCGBLSH-NNBQYGFHSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione with MolForge

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Related Compounds

(4aR)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione
CID 10424760
2-bromo-6-methoxy-4,4-dimethyl-2,3-dihydronaphthalen-1-one
CID 44726409
6-methoxy-1-methyl-3-methylidene-2H-inden-1-ol
CID 102335151
(1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione
CID 142907131
2-hydroxy-5-methoxyindene-1,3-dione
CID 139638113
6-methoxy-3,3-dimethyl-2-nitroso-2H-inden-1-one
CID 91565922
(1aS,7bS)-6-methoxy-2,2-dimethyl-1a,7b-dihydronaphtho[1,2-b]oxiren-3-one
CID 129383938
7-methoxy-9,9-dimethylfluorene-2-carbaldehyde
CID 59236603
2-[3-[3,5-bis(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene
CID 59858743
(4R)-4-amino-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 124562773
2',7'-dimethoxy-2,7-dimethyl-9,9'-spirobi[fluorene]
CID 170925493
2-acetyl-5-methoxy-2,3-dihydroinden-1-one
CID 121012834

Frequently Asked Questions

What is the IUPAC name of (4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione?
The IUPAC name of (4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione (CID 58862585) is (4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione.
What is the SMILES notation for (4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione?
The canonical SMILES for (4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione is C=C1C(=O)C2C(C)(C)C(=O)C=C[C@@]2(C)c2cc(OC)ccc21.
What is the InChIKey of (4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione?
The InChIKey is SZVYMSCRCGBLSH-NNBQYGFHSA-N. The full InChI is InChI=1S/C19H20O3/c1-11-13-7-6-12(22-5)10-14(13)19(4)9-8-15(20)18(2,3)17(19)16(11)21/h6-10,17H,1H2,2-5H3/t17?,19-/m0/s1.
What are the key properties of (4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione?
(4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione has a molecular weight of 296.37 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione is sourced from PubChem (CID 58862585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).