(1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

C15H25FO — CID 154713783

IUPAC(1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESFC1CC[C@H]2[C@@H](CCO[C@@H]2C2CCCCC2)C1
InChIInChI=1S/C15H25FO/c16-13-6-7-14-12(10-13)8-9-17-15(14)11-4-2-1-3-5-11/h11-15H,1-10H2/t12-,13?,14-,15+/m0/s1
InChIKeySRYSWWDBUHYQBB-AVOUXACISA-N
MW240.36 g/mol
LogP4.11
Rot. Bonds1

About (1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

(1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (PubChem CID 154713783) has the molecular formula C15H25FO and a molecular weight of 240.36 g/mol. Its IUPAC name is (1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.

Molecular Properties

Compound Name(1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
PubChem CID154713783
Molecular FormulaC15H25FO
Molecular Weight240.36 g/mol
Exact Mass240.19
IUPAC Name(1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESFC1CC[C@H]2[C@@H](CCO[C@@H]2C2CCCCC2)C1
InChIInChI=1S/C15H25FO/c16-13-6-7-14-12(10-13)8-9-17-15(14)11-4-2-1-3-5-11/h11-15H,1-10H2/t12-,13?,14-,15+/m0/s1
InChIKeySRYSWWDBUHYQBB-AVOUXACISA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.36
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene with MolForge

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Related Compounds

(2R,4S)-2-cyclohexyl-4-fluorooxane
CID 146168810
4-Ethyl-trans-3-oxabicyclo[4,4,0]decane
CID 587014
Dodecahydro-1H-xanthene
CID 12456125
2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene
CID 487558
(2S,4R)-2-cyclohexyl-4-fluorooxane
CID 11745349
(2S,6R)-2,6-dicyclohexyl-4-fluorooxane
CID 46242411
(1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
CID 154716801
4,7-difluoro-3,8-dimethyl-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene
CID 59745721
2-(fluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 66974845
(2S,8aS)-6-fluoro-2-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 68177596
2-Cyclohexyl-4-fluorooxane
CID 73083100
4,7-difluoro-8-iodo-2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene
CID 89256537

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The IUPAC name of (1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (CID 154713783) is (1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.
What is the SMILES notation for (1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The canonical SMILES for (1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is FC1CC[C@H]2[C@@H](CCO[C@@H]2C2CCCCC2)C1.
What is the InChIKey of (1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The InChIKey is SRYSWWDBUHYQBB-AVOUXACISA-N. The full InChI is InChI=1S/C15H25FO/c16-13-6-7-14-12(10-13)8-9-17-15(14)11-4-2-1-3-5-11/h11-15H,1-10H2/t12-,13?,14-,15+/m0/s1.
What are the key properties of (1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
(1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene has a molecular weight of 240.36 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is sourced from PubChem (CID 154713783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).