[(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

C14H24O8 — CID 118900715

IUPAC[(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCCCCO[C@@H]1[C@H](O)[C@@H](CO)OC(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H24O8/c1-4-5-6-19-12-11(18)10(7-15)22-14(21-9(3)17)13(12)20-8(2)16/h10-15,18H,4-7H2,1-3H3/t10-,11-,12-,13+,14?/m1/s1
InChIKeyHCAMGCOPLRQHFI-LSGALXMHSA-N
MW320.34 g/mol
LogP-0.26
Rot. Bonds7

About [(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

[(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 118900715) has the molecular formula C14H24O8 and a molecular weight of 320.34 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID118900715
Molecular FormulaC14H24O8
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Name[(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCCCCO[C@@H]1[C@H](O)[C@@H](CO)OC(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H24O8/c1-4-5-6-19-12-11(18)10(7-15)22-14(21-9(3)17)13(12)20-8(2)16/h10-15,18H,4-7H2,1-3H3/t10-,11-,12-,13+,14?/m1/s1
InChIKeyHCAMGCOPLRQHFI-LSGALXMHSA-N
XLogP-0.26
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(3R,4S,5R,6R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl] acetate
CID 146660249
(2R,3R,4S,5S)-4,5-dibutoxy-2-(hydroxymethyl)oxolan-3-ol
CID 71286385
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] acetate
CID 11140408
[(4S,5R)-2-acetyloxy-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-3-yl] acetate
CID 174063951
(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
CID 70357171
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
(2S,3R,4R,5R,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14393381

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 118900715) is [(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is CCCCO[C@@H]1[C@H](O)[C@@H](CO)OC(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is HCAMGCOPLRQHFI-LSGALXMHSA-N. The full InChI is InChI=1S/C14H24O8/c1-4-5-6-19-12-11(18)10(7-15)22-14(21-9(3)17)13(12)20-8(2)16/h10-15,18H,4-7H2,1-3H3/t10-,11-,12-,13+,14?/m1/s1.
What are the key properties of [(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
[(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 320.34 g/mol, XLogP of -0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 118900715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).