[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate

C14H22O8 — CID 11723388

IUPAC[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C14H22O8/c1-8(6-19-9(2)15)14(22-12(5)18)13(21-11(4)17)7-20-10(3)16/h8,13-14H,6-7H2,1-5H3/t8-,13-,14+/m1/s1
InChIKeyLICWPPPZGGCBLR-WZYXQFPFSA-N
MW318.32 g/mol
LogP0.61
Rot. Bonds8

About [(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate

[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate (PubChem CID 11723388) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
PubChem CID11723388
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
SMILESCC(=O)OC[C@@H](C)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C14H22O8/c1-8(6-19-9(2)15)14(22-12(5)18)13(21-11(4)17)7-20-10(3)16/h8,13-14H,6-7H2,1-5H3/t8-,13-,14+/m1/s1
InChIKeyLICWPPPZGGCBLR-WZYXQFPFSA-N
XLogP0.61
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate
CID 7037283
[(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,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
(3,6-diacetyloxy-2,4-dimethylheptyl) acetate
CID 538676
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate?
The IUPAC name of [(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate (CID 11723388) is [(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate.
What is the SMILES notation for [(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate?
The canonical SMILES for [(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate is CC(=O)OC[C@@H](C)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate?
The InChIKey is LICWPPPZGGCBLR-WZYXQFPFSA-N. The full InChI is InChI=1S/C14H22O8/c1-8(6-19-9(2)15)14(22-12(5)18)13(21-11(4)17)7-20-10(3)16/h8,13-14H,6-7H2,1-5H3/t8-,13-,14+/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate?
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate has a molecular weight of 318.32 g/mol, XLogP of 0.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate is sourced from PubChem (CID 11723388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).