2-[(8aS)-6-iodo-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthrene

C24H35I — CID 89170722

IUPAC2-[(8aS)-6-iodo-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthrene
SMILESIC1CC[C@H]2CC(C3CCC4C(CCC5CCC=CC54)C3)C=CC2C1
InChIInChI=1S/C24H35I/c25-22-11-9-18-13-17(6-7-20(18)15-22)19-10-12-24-21(14-19)8-5-16-3-1-2-4-23(16)24/h2,4,6-7,16-24H,1,3,5,8-15H2/t16?,17?,18-,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyRXZHWZVVGMZZMV-DQJZJUFXSA-N
MW450.45 g/mol
LogP7.19
Rot. Bonds1

About 2-[(8aS)-6-iodo-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthrene

2-[(8aS)-6-iodo-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthrene (PubChem CID 89170722) has the molecular formula C24H35I and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[(8aS)-6-iodo-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthrene.

Molecular Properties

Compound Name2-[(8aS)-6-iodo-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthrene
PubChem CID89170722
Molecular FormulaC24H35I
Molecular Weight450.45 g/mol
Exact Mass450.18
IUPAC Name2-[(8aS)-6-iodo-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthrene
SMILESIC1CC[C@H]2CC(C3CCC4C(CCC5CCC=CC54)C3)C=CC2C1
InChIInChI=1S/C24H35I/c25-22-11-9-18-13-17(6-7-20(18)15-22)19-10-12-24-21(14-19)8-5-16-3-1-2-4-23(16)24/h2,4,6-7,16-24H,1,3,5,8-15H2/t16?,17?,18-,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyRXZHWZVVGMZZMV-DQJZJUFXSA-N
XLogP7.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 57.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(8aS)-6-iodo-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthrene?
The IUPAC name of 2-[(8aS)-6-iodo-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthrene (CID 89170722) is 2-[(8aS)-6-iodo-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthrene.
What is the SMILES notation for 2-[(8aS)-6-iodo-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthrene?
The canonical SMILES for 2-[(8aS)-6-iodo-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthrene is IC1CC[C@H]2CC(C3CCC4C(CCC5CCC=CC54)C3)C=CC2C1.
What is the InChIKey of 2-[(8aS)-6-iodo-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthrene?
The InChIKey is RXZHWZVVGMZZMV-DQJZJUFXSA-N. The full InChI is InChI=1S/C24H35I/c25-22-11-9-18-13-17(6-7-20(18)15-22)19-10-12-24-21(14-19)8-5-16-3-1-2-4-23(16)24/h2,4,6-7,16-24H,1,3,5,8-15H2/t16?,17?,18-,19?,20?,21?,22?,23?,24?/m0/s1.
What are the key properties of 2-[(8aS)-6-iodo-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthrene?
2-[(8aS)-6-iodo-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthrene has a molecular weight of 450.45 g/mol, XLogP of 7.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8aS)-6-iodo-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthrene is sourced from PubChem (CID 89170722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).