methyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate

C20H29ClFNO10 — CID 160699576

IUPACmethyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](C)C1O[C@@](OC(C)=O)(C(=O)OC)C(F)[C@@H](OC(C)=O)[C@H]1NC(=O)CCl
InChIInChI=1S/C20H29ClFNO10/c1-7-13(30-10(3)24)9(2)16-15(23-14(27)8-21)17(31-11(4)25)18(22)20(33-16,19(28)29-6)32-12(5)26/h9,13,15-18H,7-8H2,1-6H3,(H,23,27)/t9-,13-,15+,16?,17+,18?,20-/m1/s1
InChIKeyRQLDOHLYIUTSPH-XBDIAMEASA-N
MW497.90 g/mol
LogP0.79
Rot. Bonds9

About methyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate

methyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate (PubChem CID 160699576) has the molecular formula C20H29ClFNO10 and a molecular weight of 497.90 g/mol. Its IUPAC name is methyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate
PubChem CID160699576
Molecular FormulaC20H29ClFNO10
Molecular Weight497.90 g/mol
Exact Mass497.15
IUPAC Namemethyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](C)C1O[C@@](OC(C)=O)(C(=O)OC)C(F)[C@@H](OC(C)=O)[C@H]1NC(=O)CCl
InChIInChI=1S/C20H29ClFNO10/c1-7-13(30-10(3)24)9(2)16-15(23-14(27)8-21)17(31-11(4)25)18(22)20(33-16,19(28)29-6)32-12(5)26/h9,13,15-18H,7-8H2,1-6H3,(H,23,27)/t9-,13-,15+,16?,17+,18?,20-/m1/s1
InChIKeyRQLDOHLYIUTSPH-XBDIAMEASA-N
XLogP0.79
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.90
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,4R,5S,6R)-5-acetamido-2,4-diacetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 155537325
dipropan-2-yl 2-[(2S,3S,4S,5R,6R)-5-acetamido-2,4-diacetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-3-yl]propanedioate
CID 177406192
methyl (2R,4S,5S)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-3-amino-2-ethylsulfanyl-5-methyloxane-2-carboxylate
CID 162238810
methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-chloroacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-azidopropyl]-2-methylsulfanyloxane-2-carboxylate
CID 45104827
methyl (2S,4S,5R,6R)-2,4-diacetyloxy-5-(3-methylbutanoylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 46237710
methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 122416954
methyl (5R,6R)-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyl-2-phenylsulfanyloxane-2-carboxylate
CID 70671200
methyl (2S,4S,5R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2,5-dimethyloxane-2-carboxylate
CID 58153198
methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 100950976
methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 134299910
6-(2-acetyloxy-1-hydroxybutyl)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid
CID 90892657
N-[1-[(2R,3R,4R,5R)-5-[[[(2S,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-3-fluoro-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-diacetyloxyoxolan-2-yl]-2-oxopyrimidin-4-yl]ethanimidate
CID 100950975

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate (CID 160699576) is methyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate is CC[C@@H](OC(C)=O)[C@@H](C)C1O[C@@](OC(C)=O)(C(=O)OC)C(F)[C@@H](OC(C)=O)[C@H]1NC(=O)CCl.
What is the InChIKey of methyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate?
The InChIKey is RQLDOHLYIUTSPH-XBDIAMEASA-N. The full InChI is InChI=1S/C20H29ClFNO10/c1-7-13(30-10(3)24)9(2)16-15(23-14(27)8-21)17(31-11(4)25)18(22)20(33-16,19(28)29-6)32-12(5)26/h9,13,15-18H,7-8H2,1-6H3,(H,23,27)/t9-,13-,15+,16?,17+,18?,20-/m1/s1.
What are the key properties of methyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate?
methyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate has a molecular weight of 497.90 g/mol, XLogP of 0.79, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5S)-2,4-diacetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-[(2-chloroacetyl)amino]-3-fluorooxane-2-carboxylate is sourced from PubChem (CID 160699576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).