(4,6-difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol

C14H22F2O3 — CID 140708422

IUPAC(4,6-difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol
SMILESCOC1CCC2C3CCC(CO)C(F)C3OC2C1F
InChIInChI=1S/C14H22F2O3/c1-18-10-5-4-9-8-3-2-7(6-17)11(15)13(8)19-14(9)12(10)16/h7-14,17H,2-6H2,1H3
InChIKeyDICWIZLNKZTOIL-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.87
Rot. Bonds2

About (4,6-difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol

(4,6-difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol (PubChem CID 140708422) has the molecular formula C14H22F2O3 and a molecular weight of 276.32 g/mol. Its IUPAC name is (4,6-difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol.

Molecular Properties

Compound Name(4,6-difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol
PubChem CID140708422
Molecular FormulaC14H22F2O3
Molecular Weight276.32 g/mol
Exact Mass276.15
IUPAC Name(4,6-difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol
SMILESCOC1CCC2C3CCC(CO)C(F)C3OC2C1F
InChIInChI=1S/C14H22F2O3/c1-18-10-5-4-9-8-3-2-7(6-17)11(15)13(8)19-14(9)12(10)16/h7-14,17H,2-6H2,1H3
InChIKeyDICWIZLNKZTOIL-UHFFFAOYSA-N
XLogP1.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,6-difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol?
The IUPAC name of (4,6-difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol (CID 140708422) is (4,6-difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol.
What is the SMILES notation for (4,6-difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol?
The canonical SMILES for (4,6-difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol is COC1CCC2C3CCC(CO)C(F)C3OC2C1F.
What is the InChIKey of (4,6-difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol?
The InChIKey is DICWIZLNKZTOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O3/c1-18-10-5-4-9-8-3-2-7(6-17)11(15)13(8)19-14(9)12(10)16/h7-14,17H,2-6H2,1H3.
What are the key properties of (4,6-difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol?
(4,6-difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol has a molecular weight of 276.32 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol is sourced from PubChem (CID 140708422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).