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

C19H32F2O3 — CID 140708424

IUPAC[4,6-difluoro-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]methanol
SMILESCC(C)CCCOC1CCC2C3CCC(CO)C(F)C3OC2C1F
InChIInChI=1S/C19H32F2O3/c1-11(2)4-3-9-23-15-8-7-14-13-6-5-12(10-22)16(20)18(13)24-19(14)17(15)21/h11-19,22H,3-10H2,1-2H3
InChIKeyDKVFSMLQTJZZPH-UHFFFAOYSA-N
MW346.46 g/mol
LogP3.68
Rot. Bonds6

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

[4,6-difluoro-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]methanol (PubChem CID 140708424) has the molecular formula C19H32F2O3 and a molecular weight of 346.46 g/mol. Its IUPAC name is [4,6-difluoro-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]methanol.

Molecular Properties

Compound Name[4,6-difluoro-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]methanol
PubChem CID140708424
Molecular FormulaC19H32F2O3
Molecular Weight346.46 g/mol
Exact Mass346.23
IUPAC Name[4,6-difluoro-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]methanol
SMILESCC(C)CCCOC1CCC2C3CCC(CO)C(F)C3OC2C1F
InChIInChI=1S/C19H32F2O3/c1-11(2)4-3-9-23-15-8-7-14-13-6-5-12(10-22)16(20)18(13)24-19(14)17(15)21/h11-19,22H,3-10H2,1-2H3
InChIKeyDKVFSMLQTJZZPH-UHFFFAOYSA-N
XLogP3.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,6-difluoro-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]methanol?
The IUPAC name of [4,6-difluoro-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]methanol (CID 140708424) is [4,6-difluoro-7-(4-methylpentoxy)-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-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]methanol?
The canonical SMILES for [4,6-difluoro-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]methanol is CC(C)CCCOC1CCC2C3CCC(CO)C(F)C3OC2C1F.
What is the InChIKey of [4,6-difluoro-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]methanol?
The InChIKey is DKVFSMLQTJZZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2O3/c1-11(2)4-3-9-23-15-8-7-14-13-6-5-12(10-22)16(20)18(13)24-19(14)17(15)21/h11-19,22H,3-10H2,1-2H3.
What are the key properties of [4,6-difluoro-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]methanol?
[4,6-difluoro-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]methanol has a molecular weight of 346.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-difluoro-7-(4-methylpentoxy)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]methanol is sourced from PubChem (CID 140708424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).