5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene]

C11H16F2O2 — CID 167120577

IUPAC5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene]
SMILESCC12CC(F)(F)CC1CC1(C2)OCCO1
InChIInChI=1S/C11H16F2O2/c1-9-6-10(12,13)4-8(9)5-11(7-9)14-2-3-15-11/h8H,2-7H2,1H3
InChIKeyIXSWHJGPVMMHQB-UHFFFAOYSA-N
MW218.24 g/mol
LogP2.57
Rot. Bonds

About 5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene]

5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene] (PubChem CID 167120577) has the molecular formula C11H16F2O2 and a molecular weight of 218.24 g/mol. Its IUPAC name is 5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene].

Molecular Properties

Compound Name5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene]
PubChem CID167120577
Molecular FormulaC11H16F2O2
Molecular Weight218.24 g/mol
Exact Mass218.11
IUPAC Name5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene]
SMILESCC12CC(F)(F)CC1CC1(C2)OCCO1
InChIInChI=1S/C11H16F2O2/c1-9-6-10(12,13)4-8(9)5-11(7-9)14-2-3-15-11/h8H,2-7H2,1H3
InChIKeyIXSWHJGPVMMHQB-UHFFFAOYSA-N
XLogP2.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene] with MolForge

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Related Compounds

(7R)-8-[(3R)-3-fluorobutyl]-7-methyl-1,4-dioxaspiro[4.4]nonane
CID 117908064
(3aR,6aS)-5,5-difluoro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane]
CID 141526300
6,6-Difluorospiro[1,2,3a,4,5,6a-hexahydropentalene-3,2'-1,3-dioxolane]
CID 156694085
5,5-Difluorospiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]
CID 167120551
2-Ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene
CID 170592454
2-Ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]
CID 158342691
3'-methylspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]
CID 18682713
spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 20694722
(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 67894072
2'-ethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 89692943
ethane;spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 90942812
2'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 134579984

Frequently Asked Questions

What is the IUPAC name of 5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene]?
The IUPAC name of 5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene] (CID 167120577) is 5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene].
What is the SMILES notation for 5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene]?
The canonical SMILES for 5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene] is CC12CC(F)(F)CC1CC1(C2)OCCO1.
What is the InChIKey of 5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene]?
The InChIKey is IXSWHJGPVMMHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O2/c1-9-6-10(12,13)4-8(9)5-11(7-9)14-2-3-15-11/h8H,2-7H2,1H3.
What are the key properties of 5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene]?
5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene] has a molecular weight of 218.24 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5',5'-difluoro-6'a-methylspiro[1,3-dioxolane-2,2'-3,3a,4,6-tetrahydro-1H-pentalene] is sourced from PubChem (CID 167120577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).