(2S,3S,4R,5R,6S)-2-(fluoromethyl)-3,4,5-trimethyl-6-propan-2-yloxane

C12H23FO — CID 59651547

IUPAC(2S,3S,4R,5R,6S)-2-(fluoromethyl)-3,4,5-trimethyl-6-propan-2-yloxane
SMILESCC(C)[C@@H]1O[C@H](CF)[C@@H](C)[C@H](C)[C@H]1C
InChIInChI=1S/C12H23FO/c1-7(2)12-10(5)8(3)9(4)11(6-13)14-12/h7-12H,6H2,1-5H3/t8-,9-,10+,11+,12-/m0/s1
InChIKeyNOHDXIFQNXQVQS-HGCLJGPKSA-N
MW202.31 g/mol
LogP3.29
Rot. Bonds2

About (2S,3S,4R,5R,6S)-2-(fluoromethyl)-3,4,5-trimethyl-6-propan-2-yloxane

(2S,3S,4R,5R,6S)-2-(fluoromethyl)-3,4,5-trimethyl-6-propan-2-yloxane (PubChem CID 59651547) has the molecular formula C12H23FO and a molecular weight of 202.31 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-(fluoromethyl)-3,4,5-trimethyl-6-propan-2-yloxane.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-(fluoromethyl)-3,4,5-trimethyl-6-propan-2-yloxane
PubChem CID59651547
Molecular FormulaC12H23FO
Molecular Weight202.31 g/mol
Exact Mass202.17
IUPAC Name(2S,3S,4R,5R,6S)-2-(fluoromethyl)-3,4,5-trimethyl-6-propan-2-yloxane
SMILESCC(C)[C@@H]1O[C@H](CF)[C@@H](C)[C@H](C)[C@H]1C
InChIInChI=1S/C12H23FO/c1-7(2)12-10(5)8(3)9(4)11(6-13)14-12/h7-12H,6H2,1-5H3/t8-,9-,10+,11+,12-/m0/s1
InChIKeyNOHDXIFQNXQVQS-HGCLJGPKSA-N
XLogP3.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-(fluoromethyl)-3,4,5-trimethyl-6-propan-2-yloxane?
The IUPAC name of (2S,3S,4R,5R,6S)-2-(fluoromethyl)-3,4,5-trimethyl-6-propan-2-yloxane (CID 59651547) is (2S,3S,4R,5R,6S)-2-(fluoromethyl)-3,4,5-trimethyl-6-propan-2-yloxane.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-(fluoromethyl)-3,4,5-trimethyl-6-propan-2-yloxane?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-(fluoromethyl)-3,4,5-trimethyl-6-propan-2-yloxane is CC(C)[C@@H]1O[C@H](CF)[C@@H](C)[C@H](C)[C@H]1C.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-(fluoromethyl)-3,4,5-trimethyl-6-propan-2-yloxane?
The InChIKey is NOHDXIFQNXQVQS-HGCLJGPKSA-N. The full InChI is InChI=1S/C12H23FO/c1-7(2)12-10(5)8(3)9(4)11(6-13)14-12/h7-12H,6H2,1-5H3/t8-,9-,10+,11+,12-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-(fluoromethyl)-3,4,5-trimethyl-6-propan-2-yloxane?
(2S,3S,4R,5R,6S)-2-(fluoromethyl)-3,4,5-trimethyl-6-propan-2-yloxane has a molecular weight of 202.31 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-(fluoromethyl)-3,4,5-trimethyl-6-propan-2-yloxane is sourced from PubChem (CID 59651547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).