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

C18H32O8 — CID 101206625

IUPAC[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H32O8/c1-4-5-6-7-8-9-10-23-18-17(25-13(3)20)16(22)15(21)14(26-18)11-24-12(2)19/h14-18,21-22H,4-11H2,1-3H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyRISQFDKCWPIRLF-ZBRFXRBCSA-N
MW376.45 g/mol
LogP1.30
Rot. Bonds11

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

[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate (PubChem CID 101206625) has the molecular formula C18H32O8 and a molecular weight of 376.45 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate
PubChem CID101206625
Molecular FormulaC18H32O8
Molecular Weight376.45 g/mol
Exact Mass376.21
IUPAC Name[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H32O8/c1-4-5-6-7-8-9-10-23-18-17(25-13(3)20)16(22)15(21)14(26-18)11-24-12(2)19/h14-18,21-22H,4-11H2,1-3H3/t14-,15-,16+,17+,18+/m1/s1
InChIKeyRISQFDKCWPIRLF-ZBRFXRBCSA-N
XLogP1.30
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
(3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate
CID 123724883
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(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
[(2R,3R,4S,5S,6S)-4-acetyloxy-3,5-diheptoxy-6-methoxyoxan-2-yl]methyl acetate
CID 91723132
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate
CID 91858455
[(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,5R,6S)-3,4-dihydroxy-5-phosphonooxy-6-tetradecoxyoxan-2-yl]methyl hydrogen carbonate
CID 22209767

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate (CID 101206625) is [(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate is CCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate?
The InChIKey is RISQFDKCWPIRLF-ZBRFXRBCSA-N. The full InChI is InChI=1S/C18H32O8/c1-4-5-6-7-8-9-10-23-18-17(25-13(3)20)16(22)15(21)14(26-18)11-24-12(2)19/h14-18,21-22H,4-11H2,1-3H3/t14-,15-,16+,17+,18+/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate has a molecular weight of 376.45 g/mol, XLogP of 1.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101206625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).