[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride

C26H37ClN2O12 — CID 178065823

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride
SMILESCNCCN(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.Cl
InChIInChI=1S/C26H36N2O12.ClH/c1-15(29)34-14-21-22(36-16(2)30)23(37-17(3)31)24(38-18(4)32)25(40-21)39-20-9-7-19(8-10-20)13-35-26(33)28(6)12-11-27-5;/h7-10,21-25,27H,11-14H2,1-6H3;1H/t21-,22+,23+,24-,25-;/m1./s1
InChIKeyYOHLQFWPYFDQCG-GYXULRMLSA-N
MW605.04 g/mol
LogP1.36
Rot. Bonds12

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride (PubChem CID 178065823) has the molecular formula C26H37ClN2O12 and a molecular weight of 605.04 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride
PubChem CID178065823
Molecular FormulaC26H37ClN2O12
Molecular Weight605.04 g/mol
Exact Mass604.20
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride
SMILESCNCCN(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.Cl
InChIInChI=1S/C26H36N2O12.ClH/c1-15(29)34-14-21-22(36-16(2)30)23(37-17(3)31)24(38-18(4)32)25(40-21)39-20-9-7-19(8-10-20)13-35-26(33)28(6)12-11-27-5;/h7-10,21-25,27H,11-14H2,1-6H3;1H/t21-,22+,23+,24-,25-;/m1./s1
InChIKeyYOHLQFWPYFDQCG-GYXULRMLSA-N
XLogP1.36
TPSA165.23 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.04
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride with MolForge

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-phenylmethoxyphenoxy)oxan-2-yl]methyl acetate
CID 14837931
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 3700096
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 129152393
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate
CID 163120021

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride (CID 178065823) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride is CNCCN(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.Cl.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride?
The InChIKey is YOHLQFWPYFDQCG-GYXULRMLSA-N. The full InChI is InChI=1S/C26H36N2O12.ClH/c1-15(29)34-14-21-22(36-16(2)30)23(37-17(3)31)24(38-18(4)32)25(40-21)39-20-9-7-19(8-10-20)13-35-26(33)28(6)12-11-27-5;/h7-10,21-25,27H,11-14H2,1-6H3;1H/t21-,22+,23+,24-,25-;/m1./s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride has a molecular weight of 605.04 g/mol, XLogP of 1.36, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxan-2-yl]methyl acetate;hydrochloride is sourced from PubChem (CID 178065823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).