(3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol

C11H17FO3 — CID 91231130

IUPAC(3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol
SMILESO[C@H]1C[C@H](CF)[C@H]2OC3(CCCC3)O[C@H]21
InChIInChI=1S/C11H17FO3/c12-6-7-5-8(13)10-9(7)14-11(15-10)3-1-2-4-11/h7-10,13H,1-6H2/t7-,8+,9-,10+/m1/s1
InChIKeyFYWFTGQQGQUFAI-RGOKHQFPSA-N
MW216.25 g/mol
LogP1.39
Rot. Bonds1

About (3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol

(3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol (PubChem CID 91231130) has the molecular formula C11H17FO3 and a molecular weight of 216.25 g/mol. Its IUPAC name is (3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol.

Molecular Properties

Compound Name(3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol
PubChem CID91231130
Molecular FormulaC11H17FO3
Molecular Weight216.25 g/mol
Exact Mass216.12
IUPAC Name(3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol
SMILESO[C@H]1C[C@H](CF)[C@H]2OC3(CCCC3)O[C@H]21
InChIInChI=1S/C11H17FO3/c12-6-7-5-8(13)10-9(7)14-11(15-10)3-1-2-4-11/h7-10,13H,1-6H2/t7-,8+,9-,10+/m1/s1
InChIKeyFYWFTGQQGQUFAI-RGOKHQFPSA-N
XLogP1.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol with MolForge

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Related Compounds

(4R,6R)-5,5-difluoro-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol
CID 146169015
(3aR,4S,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 134888901
(5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 134974476
(3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 10262245
(3aS,4S,6S,6aR)-2,2,6-trimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 10877589
[(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 11457945
(3aS,4S,6R,6aR)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 15334107
(3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 15748472
(3aS,4S,6R,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 15748473
4-methoxy-2,2,5-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 18341661
(2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)methanol
CID 23105887
(3aR,4S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 54445214

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol?
The IUPAC name of (3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol (CID 91231130) is (3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol.
What is the SMILES notation for (3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol?
The canonical SMILES for (3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol is O[C@H]1C[C@H](CF)[C@H]2OC3(CCCC3)O[C@H]21.
What is the InChIKey of (3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol?
The InChIKey is FYWFTGQQGQUFAI-RGOKHQFPSA-N. The full InChI is InChI=1S/C11H17FO3/c12-6-7-5-8(13)10-9(7)14-11(15-10)3-1-2-4-11/h7-10,13H,1-6H2/t7-,8+,9-,10+/m1/s1.
What are the key properties of (3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol?
(3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol has a molecular weight of 216.25 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol is sourced from PubChem (CID 91231130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).