[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate

C22H28O10 — CID 129448056

IUPAC[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](Oc2cccc(C)c2C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H28O10/c1-11-8-7-9-17(12(11)2)31-22-21(30-16(6)26)20(29-15(5)25)19(28-14(4)24)18(32-22)10-27-13(3)23/h7-9,18-22H,10H2,1-6H3/t18-,19-,20+,21-,22+/m0/s1
InChIKeyWAHSARWMDUTTDC-BIRZXAFVSA-N
MW452.46 g/mol
LogP1.77
Rot. Bonds7

About [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate (PubChem CID 129448056) has the molecular formula C22H28O10 and a molecular weight of 452.46 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
PubChem CID129448056
Molecular FormulaC22H28O10
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@@H](Oc2cccc(C)c2C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H28O10/c1-11-8-7-9-17(12(11)2)31-22-21(30-16(6)26)20(29-15(5)25)19(28-14(4)24)18(32-22)10-27-13(3)23/h7-9,18-22H,10H2,1-6H3/t18-,19-,20+,21-,22+/m0/s1
InChIKeyWAHSARWMDUTTDC-BIRZXAFVSA-N
XLogP1.77
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 40815640
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5,6,7,8-tetrahydronaphthalen-1-yloxy)oxan-2-yl]methyl acetate
CID 24838383
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 162892391
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-carbamoylphenoxy)oxan-2-yl]methyl acetate
CID 40814272
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 132938749
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 11048398
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 162946254
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-methylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 12019986

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate (CID 129448056) is [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](Oc2cccc(C)c2C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate?
The InChIKey is WAHSARWMDUTTDC-BIRZXAFVSA-N. The full InChI is InChI=1S/C22H28O10/c1-11-8-7-9-17(12(11)2)31-22-21(30-16(6)26)20(29-15(5)25)19(28-14(4)24)18(32-22)10-27-13(3)23/h7-9,18-22H,10H2,1-6H3/t18-,19-,20+,21-,22+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate?
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 452.46 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 129448056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).