(3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol

C11H18F2O3 — CID 134180271

IUPAC(3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol
SMILESC[C@H]1OC(O)[C@@H]2CC(F)(F)[C@@H](C)[C@H](CO)[C@H]12
InChIInChI=1S/C11H18F2O3/c1-5-8(4-14)9-6(2)16-10(15)7(9)3-11(5,12)13/h5-10,14-15H,3-4H2,1-2H3/t5-,6+,7+,8-,9+,10?/m0/s1
InChIKeyRQCNHLDTLWSRIA-YELCUQAHSA-N
MW236.26 g/mol
LogP1.24
Rot. Bonds1

About (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol

(3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol (PubChem CID 134180271) has the molecular formula C11H18F2O3 and a molecular weight of 236.26 g/mol. Its IUPAC name is (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol.

Molecular Properties

Compound Name(3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol
PubChem CID134180271
Molecular FormulaC11H18F2O3
Molecular Weight236.26 g/mol
Exact Mass236.12
IUPAC Name(3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol
SMILESC[C@H]1OC(O)[C@@H]2CC(F)(F)[C@@H](C)[C@H](CO)[C@H]12
InChIInChI=1S/C11H18F2O3/c1-5-8(4-14)9-6(2)16-10(15)7(9)3-11(5,12)13/h5-10,14-15H,3-4H2,1-2H3/t5-,6+,7+,8-,9+,10?/m0/s1
InChIKeyRQCNHLDTLWSRIA-YELCUQAHSA-N
XLogP1.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol with MolForge

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Related Compounds

(1S,3S,3aR,4R,4aS,8aR,9aS)-4-hydroxymethyl-1-methoxy-3-methyl-dodecahydronaphtho[2,3-c]furan
CID 10967051
[4-Methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol
CID 123426731
2-(3-Methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol
CID 144775091
[(3R,3aR,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-4-yl]methanol
CID 174355088
[6-(Trifluoromethyl)octahydro-1-benzofuran-4-yl]methanol
CID 112757596
[2-Methyl-6-(trifluoromethyl)octahydro-1-benzofuran-4-yl]methanol
CID 112757597
[2,3-Dimethyl-6-(trifluoromethyl)octahydro-1-benzofuran-4-yl]methanol
CID 112757598
[3-Methyl-6-(trifluoromethyl)octahydro-1-benzofuran-4-yl]methanol
CID 112757599
[(3aR,4R,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
CID 124676355
[(2R,3aR,4R,6R,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
CID 124744571
[(2R,3aR,4R,6S,7aS)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
CID 124744572
[(2R,3aR,4R,6S,7aR)-2-methyl-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanol
CID 124744573

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol?
The IUPAC name of (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol (CID 134180271) is (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol.
What is the SMILES notation for (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol?
The canonical SMILES for (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol is C[C@H]1OC(O)[C@@H]2CC(F)(F)[C@@H](C)[C@H](CO)[C@H]12.
What is the InChIKey of (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol?
The InChIKey is RQCNHLDTLWSRIA-YELCUQAHSA-N. The full InChI is InChI=1S/C11H18F2O3/c1-5-8(4-14)9-6(2)16-10(15)7(9)3-11(5,12)13/h5-10,14-15H,3-4H2,1-2H3/t5-,6+,7+,8-,9+,10?/m0/s1.
What are the key properties of (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol?
(3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol has a molecular weight of 236.26 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol is sourced from PubChem (CID 134180271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).