(1S,4aS)-7-(1-iodoethyl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene

C18H27I — CID 67978931

IUPAC(1S,4aS)-7-(1-iodoethyl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene
SMILESCC(I)C1=CC2=CCC3[C@@H](C)CCC[C@]3(C)C2CC1
InChIInChI=1S/C18H27I/c1-12-5-4-10-18(3)16(12)8-7-15-11-14(13(2)19)6-9-17(15)18/h7,11-13,16-17H,4-6,8-10H2,1-3H3/t12-,13?,16?,17?,18-/m0/s1
InChIKeyAJTKGPJHJUGBOC-UCEMXEJSSA-N
MW370.32 g/mol
LogP5.92
Rot. Bonds1

About (1S,4aS)-7-(1-iodoethyl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene

(1S,4aS)-7-(1-iodoethyl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene (PubChem CID 67978931) has the molecular formula C18H27I and a molecular weight of 370.32 g/mol. Its IUPAC name is (1S,4aS)-7-(1-iodoethyl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene.

Molecular Properties

Compound Name(1S,4aS)-7-(1-iodoethyl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene
PubChem CID67978931
Molecular FormulaC18H27I
Molecular Weight370.32 g/mol
Exact Mass370.12
IUPAC Name(1S,4aS)-7-(1-iodoethyl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene
SMILESCC(I)C1=CC2=CCC3[C@@H](C)CCC[C@]3(C)C2CC1
InChIInChI=1S/C18H27I/c1-12-5-4-10-18(3)16(12)8-7-15-11-14(13(2)19)6-9-17(15)18/h7,11-13,16-17H,4-6,8-10H2,1-3H3/t12-,13?,16?,17?,18-/m0/s1
InChIKeyAJTKGPJHJUGBOC-UCEMXEJSSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.32
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS)-7-(1-iodoethyl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene?
The IUPAC name of (1S,4aS)-7-(1-iodoethyl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene (CID 67978931) is (1S,4aS)-7-(1-iodoethyl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene.
What is the SMILES notation for (1S,4aS)-7-(1-iodoethyl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene?
The canonical SMILES for (1S,4aS)-7-(1-iodoethyl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene is CC(I)C1=CC2=CCC3[C@@H](C)CCC[C@]3(C)C2CC1.
What is the InChIKey of (1S,4aS)-7-(1-iodoethyl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene?
The InChIKey is AJTKGPJHJUGBOC-UCEMXEJSSA-N. The full InChI is InChI=1S/C18H27I/c1-12-5-4-10-18(3)16(12)8-7-15-11-14(13(2)19)6-9-17(15)18/h7,11-13,16-17H,4-6,8-10H2,1-3H3/t12-,13?,16?,17?,18-/m0/s1.
What are the key properties of (1S,4aS)-7-(1-iodoethyl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene?
(1S,4aS)-7-(1-iodoethyl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene has a molecular weight of 370.32 g/mol, XLogP of 5.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS)-7-(1-iodoethyl)-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene is sourced from PubChem (CID 67978931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).