methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate

C13H20O5 — CID 102350590

IUPACmethyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate
SMILESC#CCCC[C@]1(OC)CC[C@H](CC(=O)OC)OO1
InChIInChI=1S/C13H20O5/c1-4-5-6-8-13(16-3)9-7-11(17-18-13)10-12(14)15-2/h1,11H,5-10H2,2-3H3/t11-,13-/m1/s1
InChIKeyVSXIUSDEWAKROI-DGCLKSJQSA-N
MW256.30 g/mol
LogP1.81
Rot. Bonds6

About methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate

methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate (PubChem CID 102350590) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate
PubChem CID102350590
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate
SMILESC#CCCC[C@]1(OC)CC[C@H](CC(=O)OC)OO1
InChIInChI=1S/C13H20O5/c1-4-5-6-8-13(16-3)9-7-11(17-18-13)10-12(14)15-2/h1,11H,5-10H2,2-3H3/t11-,13-/m1/s1
InChIKeyVSXIUSDEWAKROI-DGCLKSJQSA-N
XLogP1.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate (CID 102350590) is methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate is C#CCCC[C@]1(OC)CC[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate?
The InChIKey is VSXIUSDEWAKROI-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-5-6-8-13(16-3)9-7-11(17-18-13)10-12(14)15-2/h1,11H,5-10H2,2-3H3/t11-,13-/m1/s1.
What are the key properties of methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate?
methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate has a molecular weight of 256.30 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate is sourced from PubChem (CID 102350590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).