(9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene

C14H17I — CID 89170259

IUPAC(9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene
SMILESI[C@@H]1C[C@@H]2C=CCCC2C2=C1C=CCC2
InChIInChI=1S/C14H17I/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1,4-5,8,10-11,14H,2-3,6-7,9H2/t10-,11?,14+/m0/s1
InChIKeyXJMXVCDCGCATBE-PFSRQVJMSA-N
MW312.19 g/mol
LogP4.42
Rot. Bonds

About (9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene

(9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene (PubChem CID 89170259) has the molecular formula C14H17I and a molecular weight of 312.19 g/mol. Its IUPAC name is (9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene.

Molecular Properties

Compound Name(9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene
PubChem CID89170259
Molecular FormulaC14H17I
Molecular Weight312.19 g/mol
Exact Mass312.04
IUPAC Name(9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene
SMILESI[C@@H]1C[C@@H]2C=CCCC2C2=C1C=CCC2
InChIInChI=1S/C14H17I/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1,4-5,8,10-11,14H,2-3,6-7,9H2/t10-,11?,14+/m0/s1
InChIKeyXJMXVCDCGCATBE-PFSRQVJMSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 54.42
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene 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 (9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene?
The IUPAC name of (9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene (CID 89170259) is (9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene.
What is the SMILES notation for (9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene?
The canonical SMILES for (9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene is I[C@@H]1C[C@@H]2C=CCCC2C2=C1C=CCC2.
What is the InChIKey of (9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene?
The InChIKey is XJMXVCDCGCATBE-PFSRQVJMSA-N. The full InChI is InChI=1S/C14H17I/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1,4-5,8,10-11,14H,2-3,6-7,9H2/t10-,11?,14+/m0/s1.
What are the key properties of (9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene?
(9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene has a molecular weight of 312.19 g/mol, XLogP of 4.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene is sourced from PubChem (CID 89170259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).