methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate

C22H26ClNO11 — CID 135324152

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C)cc2N(C)C(=O)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H26ClNO11/c1-10-7-8-15(14(9-10)24(5)22(23)29)34-21-19(33-13(4)27)17(32-12(3)26)16(31-11(2)25)18(35-21)20(28)30-6/h7-9,16-19,21H,1-6H3/t16-,17-,18-,19+,21+/m0/s1
InChIKeyTYGQVKUNECRCNA-VDRZXAFZSA-N
MW515.90 g/mol
LogP1.86
Rot. Bonds7

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate (PubChem CID 135324152) has the molecular formula C22H26ClNO11 and a molecular weight of 515.90 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate
PubChem CID135324152
Molecular FormulaC22H26ClNO11
Molecular Weight515.90 g/mol
Exact Mass515.12
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(C)cc2N(C)C(=O)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H26ClNO11/c1-10-7-8-15(14(9-10)24(5)22(23)29)34-21-19(33-13(4)27)17(32-12(3)26)16(31-11(2)25)18(35-21)20(28)30-6/h7-9,16-19,21H,1-6H3/t16-,17-,18-,19+,21+/m0/s1
InChIKeyTYGQVKUNECRCNA-VDRZXAFZSA-N
XLogP1.86
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.90
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate (CID 135324152) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(C)cc2N(C)C(=O)Cl)[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-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate?
The InChIKey is TYGQVKUNECRCNA-VDRZXAFZSA-N. The full InChI is InChI=1S/C22H26ClNO11/c1-10-7-8-15(14(9-10)24(5)22(23)29)34-21-19(33-13(4)27)17(32-12(3)26)16(31-11(2)25)18(35-21)20(28)30-6/h7-9,16-19,21H,1-6H3/t16-,17-,18-,19+,21+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate has a molecular weight of 515.90 g/mol, XLogP of 1.86, 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-[carbonochloridoyl(methyl)amino]-4-methylphenoxy]oxane-2-carboxylate is sourced from PubChem (CID 135324152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).