[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate

C16H26O8 — CID 10914962

IUPAC[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
SMILESCCCC[C@@H]1O[C@@H](OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H26O8/c1-6-7-8-12-13(21-9(2)17)14(22-10(3)18)15(23-11(4)19)16(20-5)24-12/h12-16H,6-8H2,1-5H3/t12-,13+,14+,15+,16+/m0/s1
InChIKeyIIFQUCLZEOTAMG-UYJHQMFVSA-N
MW346.38 g/mol
LogP1.34
Rot. Bonds7

About [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate

[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate (PubChem CID 10914962) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
PubChem CID10914962
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
SMILESCCCC[C@@H]1O[C@@H](OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C16H26O8/c1-6-7-8-12-13(21-9(2)17)14(22-10(3)18)15(23-11(4)19)16(20-5)24-12/h12-16H,6-8H2,1-5H3/t12-,13+,14+,15+,16+/m0/s1
InChIKeyIIFQUCLZEOTAMG-UYJHQMFVSA-N
XLogP1.34
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3R,4R,5S,6S)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate
CID 102301482
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
CID 90911922
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
ethyl 2-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]propanoate
CID 11144606
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(2R,3R,4S,5R,6S)-2-[3-[(2R,3S)-3-acetyloxan-2-yl]propyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
CID 101194687

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate (CID 10914962) is [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate is CCCC[C@@H]1O[C@@H](OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate?
The InChIKey is IIFQUCLZEOTAMG-UYJHQMFVSA-N. The full InChI is InChI=1S/C16H26O8/c1-6-7-8-12-13(21-9(2)17)14(22-10(3)18)15(23-11(4)19)16(20-5)24-12/h12-16H,6-8H2,1-5H3/t12-,13+,14+,15+,16+/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate?
[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate has a molecular weight of 346.38 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6R)-4,5-diacetyloxy-2-butyl-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 10914962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).