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

C17H28F2O3 — CID 140708406

IUPAC(7-butoxy-4,6-difluoro-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol
SMILESCCCCOC1CCC2C3CCC(CO)C(F)C3OC2C1F
InChIInChI=1S/C17H28F2O3/c1-2-3-8-21-13-7-6-12-11-5-4-10(9-20)14(18)16(11)22-17(12)15(13)19/h10-17,20H,2-9H2,1H3
InChIKeyRCDFHNBOYHEUIR-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.04
Rot. Bonds5

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

(7-butoxy-4,6-difluoro-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol (PubChem CID 140708406) has the molecular formula C17H28F2O3 and a molecular weight of 318.40 g/mol. Its IUPAC name is (7-butoxy-4,6-difluoro-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol.

Molecular Properties

Compound Name(7-butoxy-4,6-difluoro-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol
PubChem CID140708406
Molecular FormulaC17H28F2O3
Molecular Weight318.40 g/mol
Exact Mass318.20
IUPAC Name(7-butoxy-4,6-difluoro-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol
SMILESCCCCOC1CCC2C3CCC(CO)C(F)C3OC2C1F
InChIInChI=1S/C17H28F2O3/c1-2-3-8-21-13-7-6-12-11-5-4-10(9-20)14(18)16(11)22-17(12)15(13)19/h10-17,20H,2-9H2,1H3
InChIKeyRCDFHNBOYHEUIR-UHFFFAOYSA-N
XLogP3.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.04
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 (7-butoxy-4,6-difluoro-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol?
The IUPAC name of (7-butoxy-4,6-difluoro-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol (CID 140708406) is (7-butoxy-4,6-difluoro-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol.
What is the SMILES notation for (7-butoxy-4,6-difluoro-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol?
The canonical SMILES for (7-butoxy-4,6-difluoro-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol is CCCCOC1CCC2C3CCC(CO)C(F)C3OC2C1F.
What is the InChIKey of (7-butoxy-4,6-difluoro-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol?
The InChIKey is RCDFHNBOYHEUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2O3/c1-2-3-8-21-13-7-6-12-11-5-4-10(9-20)14(18)16(11)22-17(12)15(13)19/h10-17,20H,2-9H2,1H3.
What are the key properties of (7-butoxy-4,6-difluoro-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol?
(7-butoxy-4,6-difluoro-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol has a molecular weight of 318.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-butoxy-4,6-difluoro-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol is sourced from PubChem (CID 140708406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).