methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate

C23H26O12 — CID 89283418

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate
SMILESC#CCOc1cc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1CO
InChIInChI=1S/C23H26O12/c1-6-9-30-17-10-16(8-7-15(17)11-24)34-23-21(33-14(4)27)19(32-13(3)26)18(31-12(2)25)20(35-23)22(28)29-5/h1,7-8,10,18-21,23-24H,9,11H2,2-5H3/t18-,19-,20-,21+,23+/m0/s1
InChIKeyFMOLWXPVDURSAT-YKZCJQPKSA-N
MW494.45 g/mol
LogP0.26
Rot. Bonds9

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate (PubChem CID 89283418) has the molecular formula C23H26O12 and a molecular weight of 494.45 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate
PubChem CID89283418
Molecular FormulaC23H26O12
Molecular Weight494.45 g/mol
Exact Mass494.14
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate
SMILESC#CCOc1cc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1CO
InChIInChI=1S/C23H26O12/c1-6-9-30-17-10-16(8-7-15(17)11-24)34-23-21(33-14(4)27)19(32-13(3)26)18(31-12(2)25)20(35-23)22(28)29-5/h1,7-8,10,18-21,23-24H,9,11H2,2-5H3/t18-,19-,20-,21+,23+/m0/s1
InChIKeyFMOLWXPVDURSAT-YKZCJQPKSA-N
XLogP0.26
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]-3-methyloxane-2-carboxylate
CID 121386857
methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 138519498
methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
CID 14672722
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 121396580
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methoxycarbonylphenoxy)oxane-2-carboxylate
CID 163089135
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-bromo-4-formylphenoxy)oxane-2-carboxylate
CID 121397933
methyl (3S,6S)-3,4,5-triacetyloxy-6-(4-methyl-2-oxochromen-6-yl)oxyoxane-2-carboxylate
CID 131700676
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]oxy]oxane-2-carboxylate
CID 23267950
methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-(hydroxymethyl)phenoxy]-4,5-dimethyloxane-2-carboxylate
CID 164980192
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate (CID 89283418) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate is C#CCOc1cc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1CO.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate?
The InChIKey is FMOLWXPVDURSAT-YKZCJQPKSA-N. The full InChI is InChI=1S/C23H26O12/c1-6-9-30-17-10-16(8-7-15(17)11-24)34-23-21(33-14(4)27)19(32-13(3)26)18(31-12(2)25)20(35-23)22(28)29-5/h1,7-8,10,18-21,23-24H,9,11H2,2-5H3/t18-,19-,20-,21+,23+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate has a molecular weight of 494.45 g/mol, XLogP of 0.26, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate is sourced from PubChem (CID 89283418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).