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

C22H36O10 — CID 11081031

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H36O10/c1-6-7-8-9-10-11-12-27-22-21(31-17(5)26)20(30-16(4)25)19(29-15(3)24)18(32-22)13-28-14(2)23/h18-22H,6-13H2,1-5H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyRNGLREVZONTJLS-BDHVOXNPSA-N
MW460.52 g/mol
LogP2.45
Rot. Bonds13

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate (PubChem CID 11081031) has the molecular formula C22H36O10 and a molecular weight of 460.52 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
PubChem CID11081031
Molecular FormulaC22H36O10
Molecular Weight460.52 g/mol
Exact Mass460.23
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H36O10/c1-6-7-8-9-10-11-12-27-22-21(31-17(5)26)20(30-16(4)25)19(29-15(3)24)18(32-22)13-28-14(2)23/h18-22H,6-13H2,1-5H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyRNGLREVZONTJLS-BDHVOXNPSA-N
XLogP2.45
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(2R,3R,4R,5R,6S)-4-acetyloxy-5-hydroxy-6-octoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 122372322
(3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate
CID 123724883
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6-iodohexoxy)oxan-2-yl]methyl acetate
CID 11444338
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[dodecyl(dimethyl)silyl]ethoxy]oxan-2-yl]methyl acetate
CID 10817430
[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate
CID 101206625
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate
CID 146629301
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-trimethylsilylbutoxy)oxan-2-yl]methyl acetate
CID 10552566
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate
CID 91723132

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate (CID 11081031) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate is CCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate?
The InChIKey is RNGLREVZONTJLS-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H36O10/c1-6-7-8-9-10-11-12-27-22-21(31-17(5)26)20(30-16(4)25)19(29-15(3)24)18(32-22)13-28-14(2)23/h18-22H,6-13H2,1-5H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate has a molecular weight of 460.52 g/mol, XLogP of 2.45, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11081031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).