methyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate

C16H26F2O5 — CID 118477797

IUPACmethyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](C)C1O[C@](F)(C(=O)OC)C(F)[C@@H](C)[C@H]1C
InChIInChI=1S/C16H26F2O5/c1-7-12(22-11(5)19)10(4)13-8(2)9(3)14(17)16(18,23-13)15(20)21-6/h8-10,12-14H,7H2,1-6H3/t8-,9+,10-,12-,13?,14?,16+/m1/s1
InChIKeyDMGPBZPGSUNKDX-OKYPQELRSA-N
MW336.38 g/mol
LogP2.81
Rot. Bonds5

About methyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate

methyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate (PubChem CID 118477797) has the molecular formula C16H26F2O5 and a molecular weight of 336.38 g/mol. Its IUPAC name is methyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
PubChem CID118477797
Molecular FormulaC16H26F2O5
Molecular Weight336.38 g/mol
Exact Mass336.17
IUPAC Namemethyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](C)C1O[C@](F)(C(=O)OC)C(F)[C@@H](C)[C@H]1C
InChIInChI=1S/C16H26F2O5/c1-7-12(22-11(5)19)10(4)13-8(2)9(3)14(17)16(18,23-13)15(20)21-6/h8-10,12-14H,7H2,1-6H3/t8-,9+,10-,12-,13?,14?,16+/m1/s1
InChIKeyDMGPBZPGSUNKDX-OKYPQELRSA-N
XLogP2.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate (CID 118477797) is methyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate is CC[C@@H](OC(C)=O)[C@@H](C)C1O[C@](F)(C(=O)OC)C(F)[C@@H](C)[C@H]1C.
What is the InChIKey of methyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate?
The InChIKey is DMGPBZPGSUNKDX-OKYPQELRSA-N. The full InChI is InChI=1S/C16H26F2O5/c1-7-12(22-11(5)19)10(4)13-8(2)9(3)14(17)16(18,23-13)15(20)21-6/h8-10,12-14H,7H2,1-6H3/t8-,9+,10-,12-,13?,14?,16+/m1/s1.
What are the key properties of methyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate?
methyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate has a molecular weight of 336.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 118477797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).