[(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate

C15H24O9 — CID 123811631

IUPAC[(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate
SMILESCCCCO[C@]1(O)[C@@H](COC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H24O9/c1-5-6-7-21-15(19)12(8-20-9(2)16)24-14(23-11(4)18)13(15)22-10(3)17/h12-14,19H,5-8H2,1-4H3/t12-,13+,14?,15-/m1/s1
InChIKeyKPQIFTVKTPQKDE-IZGVIRRGSA-N
MW348.35 g/mol
LogP0.27
Rot. Bonds8

About [(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate

[(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate (PubChem CID 123811631) has the molecular formula C15H24O9 and a molecular weight of 348.35 g/mol. Its IUPAC name is [(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate
PubChem CID123811631
Molecular FormulaC15H24O9
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Name[(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate
SMILESCCCCO[C@]1(O)[C@@H](COC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H24O9/c1-5-6-7-21-15(19)12(8-20-9(2)16)24-14(23-11(4)18)13(15)22-10(3)17/h12-14,19H,5-8H2,1-4H3/t12-,13+,14?,15-/m1/s1
InChIKeyKPQIFTVKTPQKDE-IZGVIRRGSA-N
XLogP0.27
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R,6S)-4,5,6-triacetyloxy-3-acetylperoxy-3-hydroxyoxan-2-yl]methyl acetate
CID 132917873
[(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate
CID 70667370
(3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate
CID 59841759
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate
CID 90443558
[(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,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-octoxyoxan-2-yl]methyl acetate
CID 101206625
[(2R,3S,4R,5R,6S)-3-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 70224636

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate (CID 123811631) is [(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate is CCCCO[C@]1(O)[C@@H](COC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate?
The InChIKey is KPQIFTVKTPQKDE-IZGVIRRGSA-N. The full InChI is InChI=1S/C15H24O9/c1-5-6-7-21-15(19)12(8-20-9(2)16)24-14(23-11(4)18)13(15)22-10(3)17/h12-14,19H,5-8H2,1-4H3/t12-,13+,14?,15-/m1/s1.
What are the key properties of [(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate?
[(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate has a molecular weight of 348.35 g/mol, XLogP of 0.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 123811631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).