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

C19H24O10 — CID 166998011

IUPAC[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H24O10/c1-10(21)25-9-15-17(26-11(2)22)18(27-12(3)23)16(24)19(29-15)28-14-7-5-4-6-13(14)8-20/h4-7,15-20,24H,8-9H2,1-3H3/t15-,16-,17+,18-,19-/m1/s1
InChIKeyMARSMCSWGHZQRE-UJWQCDCRSA-N
MW412.39 g/mol
LogP0.07
Rot. Bonds7

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

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate (PubChem CID 166998011) has the molecular formula C19H24O10 and a molecular weight of 412.39 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
PubChem CID166998011
Molecular FormulaC19H24O10
Molecular Weight412.39 g/mol
Exact Mass412.14
IUPAC Name[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H24O10/c1-10(21)25-9-15-17(26-11(2)22)18(27-12(3)23)16(24)19(29-15)28-14-7-5-4-6-13(14)8-20/h4-7,15-20,24H,8-9H2,1-3H3/t15-,16-,17+,18-,19-/m1/s1
InChIKeyMARSMCSWGHZQRE-UJWQCDCRSA-N
XLogP0.07
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 11209634
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 132938749
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-methylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 12019986
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-carbamoylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 68875323
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 40815640
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[[4-(2-methylpropyl)phenyl]methyl]phenoxy]oxan-2-yl]methyl acetate
CID 91573304
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
[4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
CID 569209
[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[2-(acetyloxymethyl)phenoxy]oxan-3-yl] benzoate
CID 101278650

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate (CID 166998011) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is MARSMCSWGHZQRE-UJWQCDCRSA-N. The full InChI is InChI=1S/C19H24O10/c1-10(21)25-9-15-17(26-11(2)22)18(27-12(3)23)16(24)19(29-15)28-14-7-5-4-6-13(14)8-20/h4-7,15-20,24H,8-9H2,1-3H3/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 412.39 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 166998011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).