(4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

C20H28O — CID 162820599

IUPAC(4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCCc1c(C)ccc2c1CC[C@H]1C(C)(C)C(=O)CC[C@]21C
InChIInChI=1S/C20H28O/c1-6-14-13(2)7-9-16-15(14)8-10-17-19(3,4)18(21)11-12-20(16,17)5/h7,9,17H,6,8,10-12H2,1-5H3/t17-,20+/m0/s1
InChIKeyRBAHQKBUVTZPPX-FXAWDEMLSA-N
MW284.44 g/mol
LogP4.77
Rot. Bonds1

About (4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

(4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (PubChem CID 162820599) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
PubChem CID162820599
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
SMILESCCc1c(C)ccc2c1CC[C@H]1C(C)(C)C(=O)CC[C@]21C
InChIInChI=1S/C20H28O/c1-6-14-13(2)7-9-16-15(14)8-10-17-19(3,4)18(21)11-12-20(16,17)5/h7,9,17H,6,8,10-12H2,1-5H3/t17-,20+/m0/s1
InChIKeyRBAHQKBUVTZPPX-FXAWDEMLSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one with MolForge

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Related Compounds

(2S,7S,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione
CID 163036462
ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
CID 15361598
(4bS)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
CID 15450099
(1S,4aS,10aR)-8-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 15762008
(4aR,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163065985
(4aR,10aS)-6-hydroxy-7-methoxy-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 23643424
(4aS,10aR)-6-hydroxy-7-[(2R)-1-hydroxypropan-2-yl]-1,1,4a-trimethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163087625
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(3-methylphenyl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one
CID 164939433
(4aS,10aR)-7,8-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione
CID 10016971
(4aR,9R,10aS)-9-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163115712
(4aR,10aS)-6-hydroxy-5-methoxy-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 11808829
6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 628775

Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The IUPAC name of (4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one (CID 162820599) is (4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is CCc1c(C)ccc2c1CC[C@H]1C(C)(C)C(=O)CC[C@]21C.
What is the InChIKey of (4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
The InChIKey is RBAHQKBUVTZPPX-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H28O/c1-6-14-13(2)7-9-16-15(14)8-10-17-19(3,4)18(21)11-12-20(16,17)5/h7,9,17H,6,8,10-12H2,1-5H3/t17-,20+/m0/s1.
What are the key properties of (4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one?
(4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one has a molecular weight of 284.44 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-8-ethyl-1,1,4a,7-tetramethyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one is sourced from PubChem (CID 162820599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).