[(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate

C20H26O5 — CID 5314113

IUPAC[(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate
SMILESCOC1=CC(=O)C2C(C1=O)C1(C)CCCC(C)(C)C1=C[C@H]2OC(C)=O
InChIInChI=1S/C20H26O5/c1-11(21)25-13-10-15-19(2,3)7-6-8-20(15,4)17-16(13)12(22)9-14(24-5)18(17)23/h9-10,13,16-17H,6-8H2,1-5H3/t13-,16?,17?,20?/m1/s1
InChIKeyWTKSATNUHCNTFU-KSMRAORZSA-N
MW346.42 g/mol
LogP2.99
Rot. Bonds2

About [(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate

[(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate (PubChem CID 5314113) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate.

Molecular Properties

Compound Name[(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate
PubChem CID5314113
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate
SMILESCOC1=CC(=O)C2C(C1=O)C1(C)CCCC(C)(C)C1=C[C@H]2OC(C)=O
InChIInChI=1S/C20H26O5/c1-11(21)25-13-10-15-19(2,3)7-6-8-20(15,4)17-16(13)12(22)9-14(24-5)18(17)23/h9-10,13,16-17H,6-8H2,1-5H3/t13-,16?,17?,20?/m1/s1
InChIKeyWTKSATNUHCNTFU-KSMRAORZSA-N
XLogP2.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate
CID 102345261
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,7-dioxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15837521
(3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 541199
(7R,8R)-3-methoxy-7,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314441
(4bS)-4b,8,8-trimethyl-3,4,4a,5,6,7-hexahydrofluoren-2-one
CID 11528741
4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
CID 4196639
[4-(5-acetyloxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-4-yl)-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl] acetate
CID 162898107
dimethyl (1R,8aR)-5,5,8a-trimethyl-1,6,7,8-tetrahydronaphthalene-1,2-dicarboxylate
CID 14611185
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
methyl (1S,4aS,10aR)-6-methoxy-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658271
methyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate
CID 541339
(4bS,8R,8aR)-8-(hydroxymethyl)-2-methoxy-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
CID 11012158

Frequently Asked Questions

What is the IUPAC name of [(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate?
The IUPAC name of [(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate (CID 5314113) is [(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate.
What is the SMILES notation for [(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate?
The canonical SMILES for [(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate is COC1=CC(=O)C2C(C1=O)C1(C)CCCC(C)(C)C1=C[C@H]2OC(C)=O.
What is the InChIKey of [(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate?
The InChIKey is WTKSATNUHCNTFU-KSMRAORZSA-N. The full InChI is InChI=1S/C20H26O5/c1-11(21)25-13-10-15-19(2,3)7-6-8-20(15,4)17-16(13)12(22)9-14(24-5)18(17)23/h9-10,13,16-17H,6-8H2,1-5H3/t13-,16?,17?,20?/m1/s1.
What are the key properties of [(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate?
[(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate has a molecular weight of 346.42 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate is sourced from PubChem (CID 5314113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).