methyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate

C14H22F2O4 — CID 59741574

IUPACmethyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate
SMILESCOC(=O)C(C)C(F)(F)C1OC2CCCCC2OC1C
InChIInChI=1S/C14H22F2O4/c1-8(13(17)18-3)14(15,16)12-9(2)19-10-6-4-5-7-11(10)20-12/h8-12H,4-7H2,1-3H3
InChIKeyHNISOWACZIZUKO-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.55
Rot. Bonds3

About methyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate

methyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate (PubChem CID 59741574) has the molecular formula C14H22F2O4 and a molecular weight of 292.32 g/mol. Its IUPAC name is methyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate
PubChem CID59741574
Molecular FormulaC14H22F2O4
Molecular Weight292.32 g/mol
Exact Mass292.15
IUPAC Namemethyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate
SMILESCOC(=O)C(C)C(F)(F)C1OC2CCCCC2OC1C
InChIInChI=1S/C14H22F2O4/c1-8(13(17)18-3)14(15,16)12-9(2)19-10-6-4-5-7-11(10)20-12/h8-12H,4-7H2,1-3H3
InChIKeyHNISOWACZIZUKO-UHFFFAOYSA-N
XLogP2.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate?
The IUPAC name of methyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate (CID 59741574) is methyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate.
What is the SMILES notation for methyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate?
The canonical SMILES for methyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate is COC(=O)C(C)C(F)(F)C1OC2CCCCC2OC1C.
What is the InChIKey of methyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate?
The InChIKey is HNISOWACZIZUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O4/c1-8(13(17)18-3)14(15,16)12-9(2)19-10-6-4-5-7-11(10)20-12/h8-12H,4-7H2,1-3H3.
What are the key properties of methyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate?
methyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate has a molecular weight of 292.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate is sourced from PubChem (CID 59741574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).