[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate

C19H24O10 — CID 172882945

IUPAC[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
SMILESCOc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C19H24O10/c1-10(20)25-9-15-16(23)17(26-11(2)21)18(27-12(3)22)19(29-15)28-14-7-5-13(24-4)6-8-14/h5-8,15-19,23H,9H2,1-4H3/t15-,16-,17+,18-,19-/m1/s1
InChIKeyKETZEKDYOTXEQL-UJWQCDCRSA-N
MW412.39 g/mol
LogP0.59
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate (PubChem CID 172882945) has the molecular formula C19H24O10 and a molecular weight of 412.39 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
PubChem CID172882945
Molecular FormulaC19H24O10
Molecular Weight412.39 g/mol
Exact Mass412.14
IUPAC Name[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
SMILESCOc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C19H24O10/c1-10(20)25-9-15-16(23)17(26-11(2)21)18(27-12(3)22)19(29-15)28-14-7-5-13(24-4)6-8-14/h5-8,15-19,23H,9H2,1-4H3/t15-,16-,17+,18-,19-/m1/s1
InChIKeyKETZEKDYOTXEQL-UJWQCDCRSA-N
XLogP0.59
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3R,4S,5R)-3,5-diacetyloxy-4-methoxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 146660885
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl] acetate
CID 56833992
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methoxyphenoxy)-5-methyloxan-2-yl]methyl acetate
CID 59576451
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 102389812
[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 163339385
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
CID 11296334
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 11045418
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate (CID 172882945) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate is COc1ccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate?
The InChIKey is KETZEKDYOTXEQL-UJWQCDCRSA-N. The full InChI is InChI=1S/C19H24O10/c1-10(20)25-9-15-16(23)17(26-11(2)21)18(27-12(3)22)19(29-15)28-14-7-5-13(24-4)6-8-14/h5-8,15-19,23H,9H2,1-4H3/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 412.39 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 172882945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).