3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran

C20H30F2O3 — CID 140708418

IUPAC3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
SMILESC#COC1CCC2C3CCC(OCCCCCC)C(F)C3OC2C1F
InChIInChI=1S/C20H30F2O3/c1-3-5-6-7-12-24-16-11-9-14-13-8-10-15(23-4-2)17(21)19(13)25-20(14)18(16)22/h2,13-20H,3,5-12H2,1H3
InChIKeyRIBSFLRHZDKYFE-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.19
Rot. Bonds7

About 3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran

3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran (PubChem CID 140708418) has the molecular formula C20H30F2O3 and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran.

Molecular Properties

Compound Name3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
PubChem CID140708418
Molecular FormulaC20H30F2O3
Molecular Weight356.45 g/mol
Exact Mass356.22
IUPAC Name3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran
SMILESC#COC1CCC2C3CCC(OCCCCCC)C(F)C3OC2C1F
InChIInChI=1S/C20H30F2O3/c1-3-5-6-7-12-24-16-11-9-14-13-8-10-15(23-4-2)17(21)19(13)25-20(14)18(16)22/h2,13-20H,3,5-12H2,1H3
InChIKeyRIBSFLRHZDKYFE-UHFFFAOYSA-N
XLogP4.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran with MolForge

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Related Compounds

1-butoxy-2,3-difluoro-4-(2-fluoro-4-pentoxycyclohexyl)cyclohexane
CID 118181708
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane
CID 118181725
(3S,3aR,6R,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6S,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 157491589
heptoxycyclopropane
CID 54099544
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 140626220
(2-hexoxycyclopentyl) formate
CID 57110309
(3S,6R)-6-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 102301263
5,8,14,17,23,26,32,35-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 57018214
1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane
CID 130256718
1-iodo-2-pentoxycyclopentane
CID 114773690
pentadecoxycyclopentane
CID 155570194
1-ethoxy-4-hexoxycyclohexane
CID 147022477

Frequently Asked Questions

What is the IUPAC name of 3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The IUPAC name of 3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran (CID 140708418) is 3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran.
What is the SMILES notation for 3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The canonical SMILES for 3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran is C#COC1CCC2C3CCC(OCCCCCC)C(F)C3OC2C1F.
What is the InChIKey of 3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
The InChIKey is RIBSFLRHZDKYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2O3/c1-3-5-6-7-12-24-16-11-9-14-13-8-10-15(23-4-2)17(21)19(13)25-20(14)18(16)22/h2,13-20H,3,5-12H2,1H3.
What are the key properties of 3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran?
3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran has a molecular weight of 356.45 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynoxy-4,6-difluoro-7-hexoxy-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran is sourced from PubChem (CID 140708418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).