(5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran

C9H15FO — CID 154714223

IUPAC(5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
SMILESC[C@@]12CC[C@@H](F)CC1CCO2
InChIInChI=1S/C9H15FO/c1-9-4-2-8(10)6-7(9)3-5-11-9/h7-8H,2-6H2,1H3/t7?,8-,9-/m1/s1
InChIKeyOGISLJVSDCQJQZ-CFCGPWAMSA-N
MW158.22 g/mol
LogP2.30
Rot. Bonds

About (5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran

(5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran (PubChem CID 154714223) has the molecular formula C9H15FO and a molecular weight of 158.22 g/mol. Its IUPAC name is (5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran.

Molecular Properties

Compound Name(5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
PubChem CID154714223
Molecular FormulaC9H15FO
Molecular Weight158.22 g/mol
Exact Mass158.11
IUPAC Name(5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
SMILESC[C@@]12CC[C@@H](F)CC1CCO2
InChIInChI=1S/C9H15FO/c1-9-4-2-8(10)6-7(9)3-5-11-9/h7-8H,2-6H2,1H3/t7?,8-,9-/m1/s1
InChIKeyOGISLJVSDCQJQZ-CFCGPWAMSA-N
XLogP2.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran with MolForge

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Launch Full Analysis

Related Compounds

(3aR,5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 167065217
Octahydroisobenzofuran
CID 549024
cis-8-Oxabicyclo[4.3.0]nonane
CID 12701209
(3As,7As)-Octahydro-2-benzofuran
CID 22213854
(2R,3aR,5R,7aS)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 177853573
(2R,3aS,7S,7aR)-7-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 177853575
(2R,3aS,6S,7R,7aR)-6,7-difluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 177853576
(2R,3aR,5S,6S,7R,7aR)-5,6,7-trifluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 177853577
2-(1-Fluoroethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 70384054
(2R,3aS,7aR)-5-fluoro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 137417336
5-Fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 142438313
(5R,7aS)-5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 157641407

Frequently Asked Questions

What is the IUPAC name of (5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran?
The IUPAC name of (5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran (CID 154714223) is (5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran.
What is the SMILES notation for (5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran?
The canonical SMILES for (5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran is C[C@@]12CC[C@@H](F)CC1CCO2.
What is the InChIKey of (5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran?
The InChIKey is OGISLJVSDCQJQZ-CFCGPWAMSA-N. The full InChI is InChI=1S/C9H15FO/c1-9-4-2-8(10)6-7(9)3-5-11-9/h7-8H,2-6H2,1H3/t7?,8-,9-/m1/s1.
What are the key properties of (5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran?
(5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran has a molecular weight of 158.22 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7aR)-5-fluoro-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran is sourced from PubChem (CID 154714223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).