(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

C13H22F2O4 — CID 146169015

IUPAC(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
SMILESCC(C)(C)OC[C@@H]1C2OC(C)(C)OC2[C@@H](O)C1(F)F
InChIInChI=1S/C13H22F2O4/c1-11(2,3)17-6-7-8-9(10(16)13(7,14)15)19-12(4,5)18-8/h7-10,16H,6H2,1-5H3/t7-,8?,9?,10-/m1/s1
InChIKeyLQHLLABQSSILLM-SEZDTBSWSA-N
MW280.31 g/mol
LogP1.95
Rot. Bonds2

About (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

(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 (PubChem CID 146169015) has the molecular formula C13H22F2O4 and a molecular weight of 280.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146169015
Molecular FormulaC13H22F2O4
Molecular Weight280.31 g/mol
Exact Mass280.15
IUPAC Name(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
SMILESCC(C)(C)OC[C@@H]1C2OC(C)(C)OC2[C@@H](O)C1(F)F
InChIInChI=1S/C13H22F2O4/c1-11(2,3)17-6-7-8-9(10(16)13(7,14)15)19-12(4,5)18-8/h7-10,16H,6H2,1-5H3/t7-,8?,9?,10-/m1/s1
InChIKeyLQHLLABQSSILLM-SEZDTBSWSA-N
XLogP1.95
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC[C@@H]1C2OC(C)(C)OC2[C@@H](O)C1(F)F.
What is the InChIKey of (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?
The InChIKey is LQHLLABQSSILLM-SEZDTBSWSA-N. The full InChI is InChI=1S/C13H22F2O4/c1-11(2,3)17-6-7-8-9(10(16)13(7,14)15)19-12(4,5)18-8/h7-10,16H,6H2,1-5H3/t7-,8?,9?,10-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 280.31 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146169015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).