methyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate

C16H24FNO8 — CID 91186734

IUPACmethyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate
SMILESCOC(=O)C1(O)OC(C(O)C2COC(C)(C)O2)C(C)C(OCC#N)C1F
InChIInChI=1S/C16H24FNO8/c1-8-11(10(19)9-7-24-15(2,3)25-9)26-16(21,14(20)22-4)13(17)12(8)23-6-5-18/h8-13,19,21H,6-7H2,1-4H3
InChIKeyMETBFOBBYJMWLC-UHFFFAOYSA-N
MW377.37 g/mol
LogP-0.36
Rot. Bonds5

About methyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate

methyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate (PubChem CID 91186734) has the molecular formula C16H24FNO8 and a molecular weight of 377.37 g/mol. Its IUPAC name is methyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate
PubChem CID91186734
Molecular FormulaC16H24FNO8
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Namemethyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate
SMILESCOC(=O)C1(O)OC(C(O)C2COC(C)(C)O2)C(C)C(OCC#N)C1F
InChIInChI=1S/C16H24FNO8/c1-8-11(10(19)9-7-24-15(2,3)25-9)26-16(21,14(20)22-4)13(17)12(8)23-6-5-18/h8-13,19,21H,6-7H2,1-4H3
InChIKeyMETBFOBBYJMWLC-UHFFFAOYSA-N
XLogP-0.36
TPSA127.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate?
The IUPAC name of methyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate (CID 91186734) is methyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate.
What is the SMILES notation for methyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate?
The canonical SMILES for methyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate is COC(=O)C1(O)OC(C(O)C2COC(C)(C)O2)C(C)C(OCC#N)C1F.
What is the InChIKey of methyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate?
The InChIKey is METBFOBBYJMWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO8/c1-8-11(10(19)9-7-24-15(2,3)25-9)26-16(21,14(20)22-4)13(17)12(8)23-6-5-18/h8-13,19,21H,6-7H2,1-4H3.
What are the key properties of methyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate?
methyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate has a molecular weight of 377.37 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate is sourced from PubChem (CID 91186734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).