2-ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene

C11H18F2O2 — CID 170592454

IUPAC2-ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene
SMILESCCOC1(OC)CC2CC(F)(F)CC2C1
InChIInChI=1S/C11H18F2O2/c1-3-15-11(14-2)6-8-4-10(12,13)5-9(8)7-11/h8-9H,3-7H2,1-2H3
InChIKeyVRAKFVDSZSITSD-UHFFFAOYSA-N
MW220.26 g/mol
LogP2.82
Rot. Bonds3

About 2-ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene

2-ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene (PubChem CID 170592454) has the molecular formula C11H18F2O2 and a molecular weight of 220.26 g/mol. Its IUPAC name is 2-ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene.

Molecular Properties

Compound Name2-ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene
PubChem CID170592454
Molecular FormulaC11H18F2O2
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Name2-ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene
SMILESCCOC1(OC)CC2CC(F)(F)CC2C1
InChIInChI=1S/C11H18F2O2/c1-3-15-11(14-2)6-8-4-10(12,13)5-9(8)7-11/h8-9H,3-7H2,1-2H3
InChIKeyVRAKFVDSZSITSD-UHFFFAOYSA-N
XLogP2.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 135240028
(3aR,6aS)-5,5-difluoro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane]
CID 141526300
(3'aS,6'aR)-2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 146257014
6,6-Difluorospiro[1,2,3a,4,5,6a-hexahydropentalene-3,2'-1,3-dioxolane]
CID 156694085
(3'aS)-2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 163679906
5,5-Difluorospiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]
CID 167120551
5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene]
CID 167120577
5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 167097593
2-(2-Methoxypropan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 70400618
2-(2-methoxypropan-2-yloxy)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalene
CID 70492326
ethane;spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 90942812
1-(2-Methoxypropan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 140344792

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene?
The IUPAC name of 2-ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene (CID 170592454) is 2-ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene.
What is the SMILES notation for 2-ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene?
The canonical SMILES for 2-ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene is CCOC1(OC)CC2CC(F)(F)CC2C1.
What is the InChIKey of 2-ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene?
The InChIKey is VRAKFVDSZSITSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O2/c1-3-15-11(14-2)6-8-4-10(12,13)5-9(8)7-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene?
2-ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene has a molecular weight of 220.26 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene is sourced from PubChem (CID 170592454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).