(2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one

C17H20O2 — CID 125489078

IUPAC(2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one
SMILESCC[C@@H]1C[C@H]2CCc3cc(OC)ccc3C2=CC1=O
InChIInChI=1S/C17H20O2/c1-3-11-8-12-4-5-13-9-14(19-2)6-7-15(13)16(12)10-17(11)18/h6-7,9-12H,3-5,8H2,1-2H3/t11-,12-/m1/s1
InChIKeyDGTNHQJTAQZNGK-VXGBXAGGSA-N
MW256.34 g/mol
LogP3.64
Rot. Bonds2

About (2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one

(2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one (PubChem CID 125489078) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one.

Molecular Properties

Compound Name(2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one
PubChem CID125489078
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one
SMILESCC[C@@H]1C[C@H]2CCc3cc(OC)ccc3C2=CC1=O
InChIInChI=1S/C17H20O2/c1-3-11-8-12-4-5-13-9-14(19-2)6-7-15(13)16(12)10-17(11)18/h6-7,9-12H,3-5,8H2,1-2H3/t11-,12-/m1/s1
InChIKeyDGTNHQJTAQZNGK-VXGBXAGGSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one with MolForge

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Related Compounds

(2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one
CID 125489121
2-ethyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 10845865
(2S)-2-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 70254705
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 129394210
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
6-methoxy-2-methylsulfanyl-3,4-dihydro-2H-naphthalen-1-one
CID 12067529
13-methoxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),2,12,14-tetraen-5-one
CID 3662313
6-methoxy-2-(propan-2-ylamino)-3,4-dihydro-2H-naphthalen-1-one
CID 84627517
(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-chloroacetate
CID 14691845
ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
CID 98108126
(3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one
CID 849515

Frequently Asked Questions

What is the IUPAC name of (2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one?
The IUPAC name of (2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one (CID 125489078) is (2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one.
What is the SMILES notation for (2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one?
The canonical SMILES for (2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one is CC[C@@H]1C[C@H]2CCc3cc(OC)ccc3C2=CC1=O.
What is the InChIKey of (2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one?
The InChIKey is DGTNHQJTAQZNGK-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H20O2/c1-3-11-8-12-4-5-13-9-14(19-2)6-7-15(13)16(12)10-17(11)18/h6-7,9-12H,3-5,8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one?
(2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one has a molecular weight of 256.34 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one is sourced from PubChem (CID 125489078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).