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

C16H26F2O3 — CID 140708407

IUPAC(4,6-difluoro-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol
SMILESCCCOC1CCC2C3CCC(CO)C(F)C3OC2C1F
InChIInChI=1S/C16H26F2O3/c1-2-7-20-12-6-5-11-10-4-3-9(8-19)13(17)15(10)21-16(11)14(12)18/h9-16,19H,2-8H2,1H3
InChIKeyHDCQLUUVSDCPKE-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.65
Rot. Bonds4

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

(4,6-difluoro-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol (PubChem CID 140708407) has the molecular formula C16H26F2O3 and a molecular weight of 304.38 g/mol. Its IUPAC name is (4,6-difluoro-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol.

Molecular Properties

Compound Name(4,6-difluoro-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol
PubChem CID140708407
Molecular FormulaC16H26F2O3
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name(4,6-difluoro-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol
SMILESCCCOC1CCC2C3CCC(CO)C(F)C3OC2C1F
InChIInChI=1S/C16H26F2O3/c1-2-7-20-12-6-5-11-10-4-3-9(8-19)13(17)15(10)21-16(11)14(12)18/h9-16,19H,2-8H2,1H3
InChIKeyHDCQLUUVSDCPKE-UHFFFAOYSA-N
XLogP2.65
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1alpha,6beta-Dihydroxyambrox
CID 11543570
(3aR,5aS,7S,9S,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7,9-diol
CID 11708793
3beta,6beta-Dihydroxyambrox
CID 12993403
(3beta,4beta,5beta,6beta,7beta,9beta,10alpha)-4,6-Epoxy-7-hydroxy-9-cadinanol
CID 170988923
4,6-Difluoro-3-methoxy-7-(4-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
CID 59348903
4,6-Difluoro-7-methoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-ol
CID 118136335
4,6-Difluoro-3-methoxy-7-methyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
CID 118181742
4,6-Difluoro-3-hexoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
CID 118400807
3,7-Dibutoxy-4,6-difluoro-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
CID 118400809
3-Butoxy-4,6-difluoro-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
CID 118400811
4,6-Difluoro-3-pentoxy-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
CID 118400813
4,6-Difluoro-3-methyl-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
CID 118400819

Frequently Asked Questions

What is the IUPAC name of (4,6-difluoro-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol?
The IUPAC name of (4,6-difluoro-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol (CID 140708407) is (4,6-difluoro-7-propoxy-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-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol?
The canonical SMILES for (4,6-difluoro-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol is CCCOC1CCC2C3CCC(CO)C(F)C3OC2C1F.
What is the InChIKey of (4,6-difluoro-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol?
The InChIKey is HDCQLUUVSDCPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2O3/c1-2-7-20-12-6-5-11-10-4-3-9(8-19)13(17)15(10)21-16(11)14(12)18/h9-16,19H,2-8H2,1H3.
What are the key properties of (4,6-difluoro-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol?
(4,6-difluoro-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol has a molecular weight of 304.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-difluoro-7-propoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol is sourced from PubChem (CID 140708407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).