methanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene

C17H23Cl3O — CID 142551853

IUPACmethanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene
SMILESCC1CCCC2(C)c3cc(Cl)c(Cl)c(Cl)c3CCC12.CO
InChIInChI=1S/C16H19Cl3.CH4O/c1-9-4-3-7-16(2)11(9)6-5-10-12(16)8-13(17)15(19)14(10)18;1-2/h8-9,11H,3-7H2,1-2H3;2H,1H3
InChIKeyXFQGDNDAGWHODG-UHFFFAOYSA-N
MW349.73 g/mol
LogP5.90
Rot. Bonds

About methanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene

methanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene (PubChem CID 142551853) has the molecular formula C17H23Cl3O and a molecular weight of 349.73 g/mol. Its IUPAC name is methanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene.

Molecular Properties

Compound Namemethanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene
PubChem CID142551853
Molecular FormulaC17H23Cl3O
Molecular Weight349.73 g/mol
Exact Mass348.08
IUPAC Namemethanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene
SMILESCC1CCCC2(C)c3cc(Cl)c(Cl)c(Cl)c3CCC12.CO
InChIInChI=1S/C16H19Cl3.CH4O/c1-9-4-3-7-16(2)11(9)6-5-10-12(16)8-13(17)15(19)14(10)18;1-2/h8-9,11H,3-7H2,1-2H3;2H,1H3
InChIKeyXFQGDNDAGWHODG-UHFFFAOYSA-N
XLogP5.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.73
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene?
The IUPAC name of methanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene (CID 142551853) is methanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene.
What is the SMILES notation for methanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene?
The canonical SMILES for methanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene is CC1CCCC2(C)c3cc(Cl)c(Cl)c(Cl)c3CCC12.CO.
What is the InChIKey of methanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene?
The InChIKey is XFQGDNDAGWHODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3.CH4O/c1-9-4-3-7-16(2)11(9)6-5-10-12(16)8-13(17)15(19)14(10)18;1-2/h8-9,11H,3-7H2,1-2H3;2H,1H3.
What are the key properties of methanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene?
methanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene has a molecular weight of 349.73 g/mol, XLogP of 5.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene is sourced from PubChem (CID 142551853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).