(3,4,5-triacetyloxy-2,6-dimethoxyhexyl) acetate

C16H26O10 — CID 15608030

IUPAC(3,4,5-triacetyloxy-2,6-dimethoxyhexyl) acetate
SMILESCOCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC
InChIInChI=1S/C16H26O10/c1-9(17)23-8-13(22-6)15(25-11(3)19)16(26-12(4)20)14(7-21-5)24-10(2)18/h13-16H,7-8H2,1-6H3
InChIKeyUZCWYWPMTQZNMH-UHFFFAOYSA-N
MW378.37 g/mol
LogP0.01
Rot. Bonds11

About (3,4,5-triacetyloxy-2,6-dimethoxyhexyl) acetate

(3,4,5-triacetyloxy-2,6-dimethoxyhexyl) acetate (PubChem CID 15608030) has the molecular formula C16H26O10 and a molecular weight of 378.37 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-2,6-dimethoxyhexyl) acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-2,6-dimethoxyhexyl) acetate
PubChem CID15608030
Molecular FormulaC16H26O10
Molecular Weight378.37 g/mol
Exact Mass378.15
IUPAC Name(3,4,5-triacetyloxy-2,6-dimethoxyhexyl) acetate
SMILESCOCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC
InChIInChI=1S/C16H26O10/c1-9(17)23-8-13(22-6)15(25-11(3)19)16(26-12(4)20)14(7-21-5)24-10(2)18/h13-16H,7-8H2,1-6H3
InChIKeyUZCWYWPMTQZNMH-UHFFFAOYSA-N
XLogP0.01
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

alpha-D-glucose pentaacetate
CID 2723636
beta-D-Glucose pentaacetate
CID 2724702
Glucose aldonitrile pentaacetate
CID 226786
beta-D-Galactose pentaacetate
CID 94752
Cyclohexane-1,2,3,4,5,6-hexayl hexaacetate
CID 228282
Perseitol heptaacetate
CID 539123
Sorbitol hexaacetate
CID 9802952
4,5-Diacetyloxypentyl acetate
CID 231561
alpha-D-Mannose pentaacetate
CID 11741089
Mannitol, 1,3,4-tri-O-methyl-, triacetate, D-
CID 22848810
[(2S,3S,4S,5S)-2,5-Diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate
CID 15608077
beta-D-Galactopyranose pentaacetate
CID 79064

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triacetyloxy-2,6-dimethoxyhexyl) acetate?
The IUPAC name of (3,4,5-triacetyloxy-2,6-dimethoxyhexyl) acetate (CID 15608030) is (3,4,5-triacetyloxy-2,6-dimethoxyhexyl) acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-2,6-dimethoxyhexyl) acetate?
The canonical SMILES for (3,4,5-triacetyloxy-2,6-dimethoxyhexyl) acetate is COCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC.
What is the InChIKey of (3,4,5-triacetyloxy-2,6-dimethoxyhexyl) acetate?
The InChIKey is UZCWYWPMTQZNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O10/c1-9(17)23-8-13(22-6)15(25-11(3)19)16(26-12(4)20)14(7-21-5)24-10(2)18/h13-16H,7-8H2,1-6H3.
What are the key properties of (3,4,5-triacetyloxy-2,6-dimethoxyhexyl) acetate?
(3,4,5-triacetyloxy-2,6-dimethoxyhexyl) acetate has a molecular weight of 378.37 g/mol, XLogP of 0.01, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxy-2,6-dimethoxyhexyl) acetate is sourced from PubChem (CID 15608030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).