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

C18H18O4 — CID 10424760

IUPAC(4aR)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione
SMILESCOc1ccc2c(c1)[C@]1(C)C=CC(=O)C(C)(C)C1C(=O)C2=O
InChIInChI=1S/C18H18O4/c1-17(2)13(19)7-8-18(3)12-9-10(22-4)5-6-11(12)14(20)15(21)16(17)18/h5-9,16H,1-4H3/t16?,18-/m0/s1
InChIKeyLRJJBDNWPKOLRQ-DAFXYXGESA-N
MW298.34 g/mol
LogP2.50
Rot. Bonds1

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

(4aR)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione (PubChem CID 10424760) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (4aR)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione.

Molecular Properties

Compound Name(4aR)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione
PubChem CID10424760
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(4aR)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione
SMILESCOc1ccc2c(c1)[C@]1(C)C=CC(=O)C(C)(C)C1C(=O)C2=O
InChIInChI=1S/C18H18O4/c1-17(2)13(19)7-8-18(3)12-9-10(22-4)5-6-11(12)14(20)15(21)16(17)18/h5-9,16H,1-4H3/t16?,18-/m0/s1
InChIKeyLRJJBDNWPKOLRQ-DAFXYXGESA-N
XLogP2.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione
CID 58862585
(1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione
CID 142907131
2-bromo-6-methoxy-4,4-dimethyl-2,3-dihydronaphthalen-1-one
CID 44726409
2-hydroxy-5-methoxyindene-1,3-dione
CID 139638113
6-methoxy-3,3-dimethyl-2-nitroso-2H-inden-1-one
CID 91565922
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
2-acetyl-5-methoxy-2,3-dihydroinden-1-one
CID 121012834
(2R)-2-bromo-6-methoxy-3,3-dimethyl-2,4-dihydronaphthalen-1-one
CID 124560116
7-methoxy-3-methyl-2,3-dihydro-1H-isoquinolin-4-one
CID 134913718
(4R)-4-amino-6-methoxy-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 124562773
5-methoxy-2,2-dimethyl-3H-inden-1-one
CID 10330158
3-fluoro-8-methoxy-6,6-dimethyl-1,11b-dihydronaphtho[3,2-b][1]benzofuran-11-one
CID 134376241

Frequently Asked Questions

What is the IUPAC name of (4aR)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione?
The IUPAC name of (4aR)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione (CID 10424760) is (4aR)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione.
What is the SMILES notation for (4aR)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione?
The canonical SMILES for (4aR)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione is COc1ccc2c(c1)[C@]1(C)C=CC(=O)C(C)(C)C1C(=O)C2=O.
What is the InChIKey of (4aR)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione?
The InChIKey is LRJJBDNWPKOLRQ-DAFXYXGESA-N. The full InChI is InChI=1S/C18H18O4/c1-17(2)13(19)7-8-18(3)12-9-10(22-4)5-6-11(12)14(20)15(21)16(17)18/h5-9,16H,1-4H3/t16?,18-/m0/s1.
What are the key properties of (4aR)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione?
(4aR)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione has a molecular weight of 298.34 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione is sourced from PubChem (CID 10424760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).