7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene

C21H29I — CID 70994246

IUPAC7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene
SMILESCC1(C)C2=C(CCCC2)C2=CCC([C@H]3CC=C(I)CC3)CC21
InChIInChI=1S/C21H29I/c1-21(2)19-6-4-3-5-17(19)18-12-9-15(13-20(18)21)14-7-10-16(22)11-8-14/h10,12,14-15,20H,3-9,11,13H2,1-2H3/t14-,15?,20?/m0/s1
InChIKeyLUUYWYRBPIYXON-BQTBQCLESA-N
MW408.37 g/mol
LogP6.97
Rot. Bonds1

About 7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene

7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene (PubChem CID 70994246) has the molecular formula C21H29I and a molecular weight of 408.37 g/mol. Its IUPAC name is 7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene.

Molecular Properties

Compound Name7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene
PubChem CID70994246
Molecular FormulaC21H29I
Molecular Weight408.37 g/mol
Exact Mass408.13
IUPAC Name7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene
SMILESCC1(C)C2=C(CCCC2)C2=CCC([C@H]3CC=C(I)CC3)CC21
InChIInChI=1S/C21H29I/c1-21(2)19-6-4-3-5-17(19)18-12-9-15(13-20(18)21)14-7-10-16(22)11-8-14/h10,12,14-15,20H,3-9,11,13H2,1-2H3/t14-,15?,20?/m0/s1
InChIKeyLUUYWYRBPIYXON-BQTBQCLESA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.37
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene?
The IUPAC name of 7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene (CID 70994246) is 7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene.
What is the SMILES notation for 7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene?
The canonical SMILES for 7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene is CC1(C)C2=C(CCCC2)C2=CCC([C@H]3CC=C(I)CC3)CC21.
What is the InChIKey of 7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene?
The InChIKey is LUUYWYRBPIYXON-BQTBQCLESA-N. The full InChI is InChI=1S/C21H29I/c1-21(2)19-6-4-3-5-17(19)18-12-9-15(13-20(18)21)14-7-10-16(22)11-8-14/h10,12,14-15,20H,3-9,11,13H2,1-2H3/t14-,15?,20?/m0/s1.
What are the key properties of 7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene?
7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene has a molecular weight of 408.37 g/mol, XLogP of 6.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-4-iodocyclohex-3-en-1-yl]-9,9-dimethyl-1,2,3,4,6,7,8,8a-octahydrofluorene is sourced from PubChem (CID 70994246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).