[(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate

C17H32O6 — CID 100927783

IUPAC[(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate
SMILESCCCCOC[C@H]1OCC(OC)[C@@H](OCCCC)[C@@H]1OC(C)=O
InChIInChI=1S/C17H32O6/c1-5-7-9-20-11-15-17(23-13(3)18)16(21-10-8-6-2)14(19-4)12-22-15/h14-17H,5-12H2,1-4H3/t14?,15-,16-,17-/m1/s1
InChIKeyYPUGBAYFHVFKFQ-XMMHPARDSA-N
MW332.44 g/mol
LogP2.33
Rot. Bonds11

About [(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate

[(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate (PubChem CID 100927783) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate
PubChem CID100927783
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Name[(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate
SMILESCCCCOC[C@H]1OCC(OC)[C@@H](OCCCC)[C@@H]1OC(C)=O
InChIInChI=1S/C17H32O6/c1-5-7-9-20-11-15-17(23-13(3)18)16(21-10-8-6-2)14(19-4)12-22-15/h14-17H,5-12H2,1-4H3/t14?,15-,16-,17-/m1/s1
InChIKeyYPUGBAYFHVFKFQ-XMMHPARDSA-N
XLogP2.33
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S)-4,5-dimethoxy-2-(propoxymethyl)oxan-3-yl] acetate
CID 16745162
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-methoxyoxan-2-yl]methyl acetate
CID 6428063
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252
(4-acetyloxy-3,5-dimethoxyoxan-2-yl)methyl acetate
CID 526606
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-butoxyoxan-3-yl] acetate
CID 12997603
[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(methoxymethyl)oxan-3-yl] acetate
CID 6428058
(3S,4S,5R,6R)-4,5-dibutoxy-6-(butoxymethyl)-3-methyloxan-3-ol
CID 118528134
[4-acetyloxy-5-(methoxymethyl)oxolan-3-yl] acetate
CID 526631
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-propyloxan-3-yl] acetate
CID 173417259
[(2R,3R,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)thiolan-2-yl] acetate
CID 118336664
[(2S,3R,4R,5R)-5-acetyloxy-3,4-dimethoxyoxan-2-yl]methyl acetate
CID 91747030
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate (CID 100927783) is [(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate is CCCCOC[C@H]1OCC(OC)[C@@H](OCCCC)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate?
The InChIKey is YPUGBAYFHVFKFQ-XMMHPARDSA-N. The full InChI is InChI=1S/C17H32O6/c1-5-7-9-20-11-15-17(23-13(3)18)16(21-10-8-6-2)14(19-4)12-22-15/h14-17H,5-12H2,1-4H3/t14?,15-,16-,17-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate?
[(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate has a molecular weight of 332.44 g/mol, XLogP of 2.33, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 100927783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).