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

C18H30F2O3 — CID 140708415

IUPAC(4,6-difluoro-7-pentoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol
SMILESCCCCCOC1CCC2C3CCC(CO)C(F)C3OC2C1F
InChIInChI=1S/C18H30F2O3/c1-2-3-4-9-22-14-8-7-13-12-6-5-11(10-21)15(19)17(12)23-18(13)16(14)20/h11-18,21H,2-10H2,1H3
InChIKeyPAIUKRWOAAQRIG-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.43
Rot. Bonds6

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

(4,6-difluoro-7-pentoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol (PubChem CID 140708415) has the molecular formula C18H30F2O3 and a molecular weight of 332.43 g/mol. Its IUPAC name is (4,6-difluoro-7-pentoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol.

Molecular Properties

Compound Name(4,6-difluoro-7-pentoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol
PubChem CID140708415
Molecular FormulaC18H30F2O3
Molecular Weight332.43 g/mol
Exact Mass332.22
IUPAC Name(4,6-difluoro-7-pentoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol
SMILESCCCCCOC1CCC2C3CCC(CO)C(F)C3OC2C1F
InChIInChI=1S/C18H30F2O3/c1-2-3-4-9-22-14-8-7-13-12-6-5-11(10-21)15(19)17(12)23-18(13)16(14)20/h11-18,21H,2-10H2,1H3
InChIKeyPAIUKRWOAAQRIG-UHFFFAOYSA-N
XLogP3.43
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.43
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-pentoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol?
The IUPAC name of (4,6-difluoro-7-pentoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol (CID 140708415) is (4,6-difluoro-7-pentoxy-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-pentoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol?
The canonical SMILES for (4,6-difluoro-7-pentoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol is CCCCCOC1CCC2C3CCC(CO)C(F)C3OC2C1F.
What is the InChIKey of (4,6-difluoro-7-pentoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol?
The InChIKey is PAIUKRWOAAQRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2O3/c1-2-3-4-9-22-14-8-7-13-12-6-5-11(10-21)15(19)17(12)23-18(13)16(14)20/h11-18,21H,2-10H2,1H3.
What are the key properties of (4,6-difluoro-7-pentoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol?
(4,6-difluoro-7-pentoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol has a molecular weight of 332.43 g/mol, XLogP of 3.43, 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-pentoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)methanol is sourced from PubChem (CID 140708415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).