[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate

C14H24O6 — CID 167629620

IUPAC[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate
SMILESC=CCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](C)C1OC(C)=O
InChIInChI=1S/C14H24O6/c1-4-5-6-7-18-14-13(19-10(3)16)9(2)12(17)11(8-15)20-14/h4,9,11-15,17H,1,5-8H2,2-3H3/t9-,11?,12-,13?,14+/m0/s1
InChIKeyNPIQCBODQCYTOA-DUNHCFLLSA-N
MW288.34 g/mol
LogP0.62
Rot. Bonds7

About [(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate

[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate (PubChem CID 167629620) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate
PubChem CID167629620
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate
SMILESC=CCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](C)C1OC(C)=O
InChIInChI=1S/C14H24O6/c1-4-5-6-7-18-14-13(19-10(3)16)9(2)12(17)11(8-15)20-14/h4,9,11-15,17H,1,5-8H2,2-3H3/t9-,11?,12-,13?,14+/m0/s1
InChIKeyNPIQCBODQCYTOA-DUNHCFLLSA-N
XLogP0.62
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate (CID 167629620) is [(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate is C=CCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](C)C1OC(C)=O.
What is the InChIKey of [(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate?
The InChIKey is NPIQCBODQCYTOA-DUNHCFLLSA-N. The full InChI is InChI=1S/C14H24O6/c1-4-5-6-7-18-14-13(19-10(3)16)9(2)12(17)11(8-15)20-14/h4,9,11-15,17H,1,5-8H2,2-3H3/t9-,11?,12-,13?,14+/m0/s1.
What are the key properties of [(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate?
[(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate has a molecular weight of 288.34 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-5-hydroxy-6-(hydroxymethyl)-4-methyl-2-pent-4-enoxyoxan-3-yl] acetate is sourced from PubChem (CID 167629620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).