[(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate

C16H26O7 — CID 58503402

IUPAC[(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate
SMILESCCCCO[C@H]1[C@@H](CCC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H26O7/c1-5-6-9-20-14-13(8-7-10(2)17)23-16(22-12(4)19)15(14)21-11(3)18/h13-16H,5-9H2,1-4H3/t13-,14+,15-,16?/m1/s1
InChIKeyQHFIXQSRPGUXKF-IUOOZAAYSA-N
MW330.38 g/mol
LogP1.76
Rot. Bonds9

About [(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate

[(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate (PubChem CID 58503402) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate
PubChem CID58503402
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name[(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate
SMILESCCCCO[C@H]1[C@@H](CCC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H26O7/c1-5-6-9-20-14-13(8-7-10(2)17)23-16(22-12(4)19)15(14)21-11(3)18/h13-16H,5-9H2,1-4H3/t13-,14+,15-,16?/m1/s1
InChIKeyQHFIXQSRPGUXKF-IUOOZAAYSA-N
XLogP1.76
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate (CID 58503402) is [(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate is CCCCO[C@H]1[C@@H](CCC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate?
The InChIKey is QHFIXQSRPGUXKF-IUOOZAAYSA-N. The full InChI is InChI=1S/C16H26O7/c1-5-6-9-20-14-13(8-7-10(2)17)23-16(22-12(4)19)15(14)21-11(3)18/h13-16H,5-9H2,1-4H3/t13-,14+,15-,16?/m1/s1.
What are the key properties of [(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate?
[(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate has a molecular weight of 330.38 g/mol, XLogP of 1.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate is sourced from PubChem (CID 58503402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).