(2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one

C18H22O3 — CID 125489121

IUPAC(2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one
SMILESCC[C@H]1C[C@@H]2CCc3cc(OC)c(OC)cc3C2=CC1=O
InChIInChI=1S/C18H22O3/c1-4-11-7-12-5-6-13-8-17(20-2)18(21-3)10-15(13)14(12)9-16(11)19/h8-12H,4-7H2,1-3H3/t11-,12-/m0/s1
InChIKeyLYCJKINSQZMVJT-RYUDHWBXSA-N
MW286.37 g/mol
LogP3.65
Rot. Bonds3

About (2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one

(2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one (PubChem CID 125489121) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one.

Molecular Properties

Compound Name(2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one
PubChem CID125489121
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one
SMILESCC[C@H]1C[C@@H]2CCc3cc(OC)c(OC)cc3C2=CC1=O
InChIInChI=1S/C18H22O3/c1-4-11-7-12-5-6-13-8-17(20-2)18(21-3)10-15(13)14(12)9-16(11)19/h8-12H,4-7H2,1-3H3/t11-,12-/m0/s1
InChIKeyLYCJKINSQZMVJT-RYUDHWBXSA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one with MolForge

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Related Compounds

(2R,10aR)-2-ethyl-7-methoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one
CID 125489078
13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one
CID 623410
(6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl-dimethylazanium
CID 4518460
5-ethoxy-6-methoxy-2,3-dihydroinden-1-one
CID 14635993
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
9,10-dimethoxy-3-(2-methylpropyl)-3,4,6,7-tetrahydrobenzo[a]quinolizin-2-one
CID 139025676
5-(difluoromethoxy)-6-methoxy-2,3-dihydroinden-1-one
CID 69202251
6-methoxy-5-(methoxymethoxy)-2,3-dihydroinden-1-one
CID 71316138
(2E)-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
CID 84638800
5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one
CID 170070080
2,3-dimethoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 62934537
2-(6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-2-hydroxyacetic acid
CID 10755171

Frequently Asked Questions

What is the IUPAC name of (2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one?
The IUPAC name of (2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one (CID 125489121) is (2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one.
What is the SMILES notation for (2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one?
The canonical SMILES for (2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one is CC[C@H]1C[C@@H]2CCc3cc(OC)c(OC)cc3C2=CC1=O.
What is the InChIKey of (2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one?
The InChIKey is LYCJKINSQZMVJT-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H22O3/c1-4-11-7-12-5-6-13-8-17(20-2)18(21-3)10-15(13)14(12)9-16(11)19/h8-12H,4-7H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one?
(2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one has a molecular weight of 286.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10aS)-2-ethyl-6,7-dimethoxy-2,9,10,10a-tetrahydro-1H-phenanthren-3-one is sourced from PubChem (CID 125489121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).