methyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate

C21H28FNO12 — CID 91556836

IUPACmethyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(OC(C)=O)OC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)C(C)C(OCC#N)C1F
InChIInChI=1S/C21H28FNO12/c1-10-16(18(33-13(4)26)15(32-12(3)25)9-31-11(2)24)35-21(20(28)29-6,34-14(5)27)19(22)17(10)30-8-7-23/h10,15-19H,8-9H2,1-6H3
InChIKeyHYHNXRPIOCDQDT-UHFFFAOYSA-N
MW505.45 g/mol
LogP0.13
Rot. Bonds10

About methyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate

methyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (PubChem CID 91556836) has the molecular formula C21H28FNO12 and a molecular weight of 505.45 g/mol. Its IUPAC name is methyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
PubChem CID91556836
Molecular FormulaC21H28FNO12
Molecular Weight505.45 g/mol
Exact Mass505.16
IUPAC Namemethyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(OC(C)=O)OC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)C(C)C(OCC#N)C1F
InChIInChI=1S/C21H28FNO12/c1-10-16(18(33-13(4)26)15(32-12(3)25)9-31-11(2)24)35-21(20(28)29-6,34-14(5)27)19(22)17(10)30-8-7-23/h10,15-19H,8-9H2,1-6H3
InChIKeyHYHNXRPIOCDQDT-UHFFFAOYSA-N
XLogP0.13
TPSA173.75 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2,4-diacetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 90788373
Methyl 4-(cyanomethoxy)-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 91159713
Methyl 4-(cyanomethoxy)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3-fluoro-2-hydroxy-5-methyloxane-2-carboxylate
CID 91186734
Methyl 4-acetyloxy-2,3-difluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 91193405
Methyl 2-acetyloxy-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 91589603
methyl 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate
CID 118300215
methyl (2R,4S,5R,6S)-2,4-diacetyloxy-6-[(1R)-1-acetyloxypropyl]-3-fluoro-5,6-dimethyloxane-2-carboxylate
CID 162204280
methyl (2S,3S,4R,5S,6R)-4-acetyloxy-3-(cyanomethoxy)-2-hydroxy-5-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 68178421
methyl (2R,3S,4R,5S,6R)-2,4-diacetyloxy-3-(cyanomethoxy)-5-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 68178425
methyl (2R,3S,4R,5S,6R)-2,4-diacetyloxy-3-ethoxy-5-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 68178426
methyl (2S,4R,5R)-2,4-diacetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyloxane-2-carboxylate
CID 117946603
methyl (2R,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-prop-2-ynoxyoxane-2-carboxylate
CID 122416953

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The IUPAC name of methyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (CID 91556836) is methyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.
What is the SMILES notation for methyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The canonical SMILES for methyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is COC(=O)C1(OC(C)=O)OC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)C(C)C(OCC#N)C1F.
What is the InChIKey of methyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The InChIKey is HYHNXRPIOCDQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO12/c1-10-16(18(33-13(4)26)15(32-12(3)25)9-31-11(2)24)35-21(20(28)29-6,34-14(5)27)19(22)17(10)30-8-7-23/h10,15-19H,8-9H2,1-6H3.
What are the key properties of methyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
methyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate has a molecular weight of 505.45 g/mol, XLogP of 0.13, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-4-(cyanomethoxy)-3-fluoro-5-methyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 91556836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).