methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate

C20H21FO11 — CID 10813662

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C=O)cc2F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H21FO11/c1-9(23)28-15-16(29-10(2)24)18(30-11(3)25)20(32-17(15)19(26)27-4)31-14-6-5-12(8-22)7-13(14)21/h5-8,15-18,20H,1-4H3/t15-,16-,17-,18+,20+/m0/s1
InChIKeyBLZJTNKQBYWXHJ-KVIJGQROSA-N
MW456.38 g/mol
LogP0.71
Rot. Bonds7

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate (PubChem CID 10813662) has the molecular formula C20H21FO11 and a molecular weight of 456.38 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate
PubChem CID10813662
Molecular FormulaC20H21FO11
Molecular Weight456.38 g/mol
Exact Mass456.11
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C=O)cc2F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H21FO11/c1-9(23)28-15-16(29-10(2)24)18(30-11(3)25)20(32-17(15)19(26)27-4)31-14-6-5-12(8-22)7-13(14)21/h5-8,15-18,20H,1-4H3/t15-,16-,17-,18+,20+/m0/s1
InChIKeyBLZJTNKQBYWXHJ-KVIJGQROSA-N
XLogP0.71
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate (CID 10813662) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(C=O)cc2F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate?
The InChIKey is BLZJTNKQBYWXHJ-KVIJGQROSA-N. The full InChI is InChI=1S/C20H21FO11/c1-9(23)28-15-16(29-10(2)24)18(30-11(3)25)20(32-17(15)19(26)27-4)31-14-6-5-12(8-22)7-13(14)21/h5-8,15-18,20H,1-4H3/t15-,16-,17-,18+,20+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate has a molecular weight of 456.38 g/mol, XLogP of 0.71, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate is sourced from PubChem (CID 10813662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).