(2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene

C20H32O — CID 54336633

IUPAC(2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene
SMILESCCC[C@@]1(C)CCC2C3=C(CCC2C1C)CC(OC)=CC3
InChIInChI=1S/C20H32O/c1-5-11-20(3)12-10-19-17(14(20)2)8-6-15-13-16(21-4)7-9-18(15)19/h7,14,17,19H,5-6,8-13H2,1-4H3/t14?,17?,19?,20-/m0/s1
InChIKeyTVXYTSDOBIMNOU-HQGAOPMXSA-N
MW288.47 g/mol
LogP5.87
Rot. Bonds3

About (2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene

(2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene (PubChem CID 54336633) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is (2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene.

Molecular Properties

Compound Name(2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene
PubChem CID54336633
Molecular FormulaC20H32O
Molecular Weight288.47 g/mol
Exact Mass288.25
IUPAC Name(2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene
SMILESCCC[C@@]1(C)CCC2C3=C(CCC2C1C)CC(OC)=CC3
InChIInChI=1S/C20H32O/c1-5-11-20(3)12-10-19-17(14(20)2)8-6-15-13-16(21-4)7-9-18(15)19/h7,14,17,19H,5-6,8-13H2,1-4H3/t14?,17?,19?,20-/m0/s1
InChIKeyTVXYTSDOBIMNOU-HQGAOPMXSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.47
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene with MolForge

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Related Compounds

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CID 131751386
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CID 91747498

Frequently Asked Questions

What is the IUPAC name of (2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene?
The IUPAC name of (2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene (CID 54336633) is (2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene.
What is the SMILES notation for (2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene?
The canonical SMILES for (2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene is CCC[C@@]1(C)CCC2C3=C(CCC2C1C)CC(OC)=CC3.
What is the InChIKey of (2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene?
The InChIKey is TVXYTSDOBIMNOU-HQGAOPMXSA-N. The full InChI is InChI=1S/C20H32O/c1-5-11-20(3)12-10-19-17(14(20)2)8-6-15-13-16(21-4)7-9-18(15)19/h7,14,17,19H,5-6,8-13H2,1-4H3/t14?,17?,19?,20-/m0/s1.
What are the key properties of (2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene?
(2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene has a molecular weight of 288.47 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-methoxy-1,2-dimethyl-2-propyl-3,4,4a,5,8,9,10,10a-octahydro-1H-phenanthrene is sourced from PubChem (CID 54336633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).