(1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione

C19H20O4 — CID 142907131

IUPAC(1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione
SMILESCC[C@]1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)c1ccc(OC)cc12
InChIInChI=1S/C19H20O4/c1-5-18(2)14(20)8-9-19(3)13-10-11(23-4)6-7-12(13)15(21)16(22)17(18)19/h6-10,22H,5H2,1-4H3/t18-,19-/m1/s1
InChIKeyCEROVDDXDXLLAR-RTBURBONSA-N
MW312.37 g/mol
LogP3.52
Rot. Bonds2

About (1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione

(1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione (PubChem CID 142907131) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione.

Molecular Properties

Compound Name(1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione
PubChem CID142907131
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione
SMILESCC[C@]1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)c1ccc(OC)cc12
InChIInChI=1S/C19H20O4/c1-5-18(2)14(20)8-9-19(3)13-10-11(23-4)6-7-12(13)15(21)16(22)17(18)19/h6-10,22H,5H2,1-4H3/t18-,19-/m1/s1
InChIKeyCEROVDDXDXLLAR-RTBURBONSA-N
XLogP3.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione with MolForge

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Related Compounds

methyl (4aS)-10-hydroxy-6-methoxy-1,1,4a-trimethyl-2,9-dioxophenanthrene-3-carboxylate
CID 58862596
(4aR)-6-methoxy-1,1,4a-trimethyl-10aH-phenanthrene-2,9,10-trione
CID 10424760
(4aR)-6-methoxy-1,1,4a-trimethyl-9-methylidene-10aH-phenanthrene-2,10-dione
CID 58862585
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
1-ethyl-7-methoxy-4-oxo-2,3-dihydronaphthalene-1-carboxamide
CID 172861963
2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
CID 102026561
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
2-(6-methoxy-4,4-dimethyl-3H-naphthalen-1-yl)ethanol
CID 86028923
2-hydroxy-6-methoxy-3-[(Z)-2-methyl-3-oxohept-4-en-2-yl]-4H-naphthalen-1-one
CID 143282208
3,3-diethyl-6-methoxy-2H-inden-1-one
CID 19036614
5-methoxy-2,2-dimethyl-3H-inden-1-one
CID 10330158
2-[(2E)-2-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)ethyl]-2-methylcyclopentane-1,3-dione
CID 11747642

Frequently Asked Questions

What is the IUPAC name of (1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione?
The IUPAC name of (1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione (CID 142907131) is (1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione.
What is the SMILES notation for (1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione?
The canonical SMILES for (1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione is CC[C@]1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)c1ccc(OC)cc12.
What is the InChIKey of (1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione?
The InChIKey is CEROVDDXDXLLAR-RTBURBONSA-N. The full InChI is InChI=1S/C19H20O4/c1-5-18(2)14(20)8-9-19(3)13-10-11(23-4)6-7-12(13)15(21)16(22)17(18)19/h6-10,22H,5H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of (1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione?
(1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione has a molecular weight of 312.37 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR)-1-ethyl-10-hydroxy-6-methoxy-1,4a-dimethylphenanthrene-2,9-dione is sourced from PubChem (CID 142907131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).