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

C16H27FO6 — CID 118477806

IUPACmethyl (2R,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](C)C1O[C@](O)(C(=O)OC)C(F)[C@@H](C)[C@H]1C
InChIInChI=1S/C16H27FO6/c1-7-12(22-11(5)18)10(4)13-8(2)9(3)14(17)16(20,23-13)15(19)21-6/h8-10,12-14,20H,7H2,1-6H3/t8-,9+,10-,12-,13?,14?,16+/m1/s1
InChIKeyBPSQTNXKWHRJBP-OKYPQELRSA-N
MW334.38 g/mol
LogP1.83
Rot. Bonds5

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

methyl (2R,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate (PubChem CID 118477806) has the molecular formula C16H27FO6 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl (2R,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate
PubChem CID118477806
Molecular FormulaC16H27FO6
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Namemethyl (2R,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](C)C1O[C@](O)(C(=O)OC)C(F)[C@@H](C)[C@H]1C
InChIInChI=1S/C16H27FO6/c1-7-12(22-11(5)18)10(4)13-8(2)9(3)14(17)16(20,23-13)15(19)21-6/h8-10,12-14,20H,7H2,1-6H3/t8-,9+,10-,12-,13?,14?,16+/m1/s1
InChIKeyBPSQTNXKWHRJBP-OKYPQELRSA-N
XLogP1.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate (CID 118477806) is methyl (2R,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate is CC[C@@H](OC(C)=O)[C@@H](C)C1O[C@](O)(C(=O)OC)C(F)[C@@H](C)[C@H]1C.
What is the InChIKey of methyl (2R,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate?
The InChIKey is BPSQTNXKWHRJBP-OKYPQELRSA-N. The full InChI is InChI=1S/C16H27FO6/c1-7-12(22-11(5)18)10(4)13-8(2)9(3)14(17)16(20,23-13)15(19)21-6/h8-10,12-14,20H,7H2,1-6H3/t8-,9+,10-,12-,13?,14?,16+/m1/s1.
What are the key properties of methyl (2R,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate?
methyl (2R,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 118477806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).