trans-(2S,5R)-2-fluoro-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cyclohexan-1-one

C13H21FO3 — CID 101365021

IUPACtrans-(2S,5R)-2-fluoro-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cyclohexan-1-one
SMILESCC1(C)OC[C@](C)([C@@H]2CC[C@](C)(F)C(=O)C2)O1
InChIInChI=1S/C13H21FO3/c1-11(2)16-8-13(4,17-11)9-5-6-12(3,14)10(15)7-9/h9H,5-8H2,1-4H3/t9-,12+,13-/m1/s1
InChIKeyCWGAQXMVAHXYQY-JIMOISOXSA-N
MW244.31 g/mol
LogP2.63
Rot. Bonds1

About trans-(2S,5R)-2-fluoro-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cyclohexan-1-one

trans-(2S,5R)-2-fluoro-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cyclohexan-1-one (PubChem CID 101365021) has the molecular formula C13H21FO3 and a molecular weight of 244.31 g/mol. Its IUPAC name is trans-(2S,5R)-2-fluoro-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,5R)-2-fluoro-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cyclohexan-1-one
PubChem CID101365021
Molecular FormulaC13H21FO3
Molecular Weight244.31 g/mol
Exact Mass244.15
IUPAC Nametrans-(2S,5R)-2-fluoro-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cyclohexan-1-one
SMILESCC1(C)OC[C@](C)([C@@H]2CC[C@](C)(F)C(=O)C2)O1
InChIInChI=1S/C13H21FO3/c1-11(2)16-8-13(4,17-11)9-5-6-12(3,14)10(15)7-9/h9H,5-8H2,1-4H3/t9-,12+,13-/m1/s1
InChIKeyCWGAQXMVAHXYQY-JIMOISOXSA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,5R)-2-fluoro-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cyclohexan-1-one?
The IUPAC name of trans-(2S,5R)-2-fluoro-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cyclohexan-1-one (CID 101365021) is trans-(2S,5R)-2-fluoro-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cyclohexan-1-one.
What is the SMILES notation for trans-(2S,5R)-2-fluoro-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cyclohexan-1-one?
The canonical SMILES for trans-(2S,5R)-2-fluoro-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cyclohexan-1-one is CC1(C)OC[C@](C)([C@@H]2CC[C@](C)(F)C(=O)C2)O1.
What is the InChIKey of trans-(2S,5R)-2-fluoro-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cyclohexan-1-one?
The InChIKey is CWGAQXMVAHXYQY-JIMOISOXSA-N. The full InChI is InChI=1S/C13H21FO3/c1-11(2)16-8-13(4,17-11)9-5-6-12(3,14)10(15)7-9/h9H,5-8H2,1-4H3/t9-,12+,13-/m1/s1.
What are the key properties of trans-(2S,5R)-2-fluoro-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cyclohexan-1-one?
trans-(2S,5R)-2-fluoro-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cyclohexan-1-one has a molecular weight of 244.31 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5R)-2-fluoro-2-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cyclohexan-1-one is sourced from PubChem (CID 101365021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).