[(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate

C17H26O6 — CID 11067363

IUPAC[(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate
SMILESCCOC(C[C@H](OC(=O)c1ccc(C)cc1)[C@H](O)CO)OCC
InChIInChI=1S/C17H26O6/c1-4-21-16(22-5-2)10-15(14(19)11-18)23-17(20)13-8-6-12(3)7-9-13/h6-9,14-16,18-19H,4-5,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyHUAYKZPUHBOITA-CABCVRRESA-N
MW326.39 g/mol
LogP1.66
Rot. Bonds10

About [(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate

[(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate (PubChem CID 11067363) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is [(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate
PubChem CID11067363
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name[(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate
SMILESCCOC(C[C@H](OC(=O)c1ccc(C)cc1)[C@H](O)CO)OCC
InChIInChI=1S/C17H26O6/c1-4-21-16(22-5-2)10-15(14(19)11-18)23-17(20)13-8-6-12(3)7-9-13/h6-9,14-16,18-19H,4-5,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyHUAYKZPUHBOITA-CABCVRRESA-N
XLogP1.66
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate?
The IUPAC name of [(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate (CID 11067363) is [(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate?
The canonical SMILES for [(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate is CCOC(C[C@H](OC(=O)c1ccc(C)cc1)[C@H](O)CO)OCC.
What is the InChIKey of [(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate?
The InChIKey is HUAYKZPUHBOITA-CABCVRRESA-N. The full InChI is InChI=1S/C17H26O6/c1-4-21-16(22-5-2)10-15(14(19)11-18)23-17(20)13-8-6-12(3)7-9-13/h6-9,14-16,18-19H,4-5,10-11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of [(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate?
[(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate has a molecular weight of 326.39 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1,1-diethoxy-4,5-dihydroxypentan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 11067363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).