[(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate

C15H28O5 — CID 134858907

IUPAC[(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CCCCC[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C15H28O5/c1-11(18-12(2)17)8-6-5-7-9-13-14(10-16)20-15(3,4)19-13/h11,13-14,16H,5-10H2,1-4H3/t11-,13+,14-/m0/s1
InChIKeyZIUWYZOMIHSFNO-YUTCNCBUSA-N
MW288.38 g/mol
LogP2.40
Rot. Bonds8

About [(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate

[(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate (PubChem CID 134858907) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is [(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate
PubChem CID134858907
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name[(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CCCCC[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C15H28O5/c1-11(18-12(2)17)8-6-5-7-9-13-14(10-16)20-15(3,4)19-13/h11,13-14,16H,5-10H2,1-4H3/t11-,13+,14-/m0/s1
InChIKeyZIUWYZOMIHSFNO-YUTCNCBUSA-N
XLogP2.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate?
The IUPAC name of [(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate (CID 134858907) is [(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate.
What is the SMILES notation for [(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate?
The canonical SMILES for [(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate is CC(=O)O[C@@H](C)CCCCC[C@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of [(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate?
The InChIKey is ZIUWYZOMIHSFNO-YUTCNCBUSA-N. The full InChI is InChI=1S/C15H28O5/c1-11(18-12(2)17)8-6-5-7-9-13-14(10-16)20-15(3,4)19-13/h11,13-14,16H,5-10H2,1-4H3/t11-,13+,14-/m0/s1.
What are the key properties of [(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate?
[(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate has a molecular weight of 288.38 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]heptan-2-yl] acetate is sourced from PubChem (CID 134858907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).