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

C16H26O10 — CID 175460303

IUPAC(2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate
SMILES[2H]C(OC(C)=O)C(OC)C(OC)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C16H26O10/c1-9(17)23-7-13(21-5)15(22-6)16(26-12(4)20)14(25-11(3)19)8-24-10(2)18/h13-16H,7-8H2,1-6H3/i7D
InChIKeyUUPZYXOWVJCPJT-WHRKIXHSSA-N
MW379.38 g/mol
LogP0.01
Rot. Bonds11

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

(2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate (PubChem CID 175460303) has the molecular formula C16H26O10 and a molecular weight of 379.38 g/mol. Its IUPAC name is (2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate.

Molecular Properties

Compound Name(2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate
PubChem CID175460303
Molecular FormulaC16H26O10
Molecular Weight379.38 g/mol
Exact Mass379.16
IUPAC Name(2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate
SMILES[2H]C(OC(C)=O)C(OC)C(OC)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C16H26O10/c1-9(17)23-7-13(21-5)15(22-6)16(26-12(4)20)14(25-11(3)19)8-24-10(2)18/h13-16H,7-8H2,1-6H3/i7D
InChIKeyUUPZYXOWVJCPJT-WHRKIXHSSA-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 ≤ 500379.38
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4S)-2,5-diacetyloxy-5-deuterio-3,4-dimethoxypentyl] acetate
CID 15608108
[(2R,3R,4S,5S)-5-acetyloxy-1-deuterio-2,3,4,6-tetramethoxyhexyl] acetate
CID 24745070
(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
CID 538776
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
(2,4-diacetyloxy-3,5-dimethoxypentyl) acetate
CID 539466
[(2R,3S,4R,5S)-4,5-diacetyloxy-2,3-dimethoxyhexyl] acetate
CID 175639897
[(2R,3R,4R,5S)-2,3-diacetyloxy-6-cyano-6-hydroxy-4,5-dimethoxyhexyl] acetate
CID 163210243
[(2S,3R,4S,5R)-2-[acetyl(methyl)amino]-4,5,6-triacetyloxy-3-methoxyhexyl] acetate
CID 163075539
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438

Frequently Asked Questions

What is the IUPAC name of (2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate?
The IUPAC name of (2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate (CID 175460303) is (2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate.
What is the SMILES notation for (2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate?
The canonical SMILES for (2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate is [2H]C(OC(C)=O)C(OC)C(OC)C(OC(C)=O)C(COC(C)=O)OC(C)=O.
What is the InChIKey of (2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate?
The InChIKey is UUPZYXOWVJCPJT-WHRKIXHSSA-N. The full InChI is InChI=1S/C16H26O10/c1-9(17)23-7-13(21-5)15(22-6)16(26-12(4)20)14(25-11(3)19)8-24-10(2)18/h13-16H,7-8H2,1-6H3/i7D.
What are the key properties of (2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate?
(2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate has a molecular weight of 379.38 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 (2,3,6-triacetyloxy-6-deuterio-4,5-dimethoxyhexyl) acetate is sourced from PubChem (CID 175460303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).