methyl 2-[(3R,6R)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate

C26H44O5 — CID 5352066

IUPACmethyl 2-[(3R,6R)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate
SMILESC/C=C/C=C/CCCCCCCCCCCCC[C@]1(OC)C=C[C@@H](CC(=O)OC)OO1
InChIInChI=1S/C26H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(29-3)22-20-24(30-31-26)23-25(27)28-2/h4-7,20,22,24H,8-19,21,23H2,1-3H3/b5-4+,7-6+/t24-,26+/m0/s1
InChIKeyJYPVJTWYQWZBBU-DTDOLLENSA-N
MW436.63 g/mol
LogP6.98
Rot. Bonds18

About methyl 2-[(3R,6R)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate

methyl 2-[(3R,6R)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate (PubChem CID 5352066) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is methyl 2-[(3R,6R)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,6R)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate
PubChem CID5352066
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Namemethyl 2-[(3R,6R)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate
SMILESC/C=C/C=C/CCCCCCCCCCCCC[C@]1(OC)C=C[C@@H](CC(=O)OC)OO1
InChIInChI=1S/C26H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(29-3)22-20-24(30-31-26)23-25(27)28-2/h4-7,20,22,24H,8-19,21,23H2,1-3H3/b5-4+,7-6+/t24-,26+/m0/s1
InChIKeyJYPVJTWYQWZBBU-DTDOLLENSA-N
XLogP6.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,6R)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,6R)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate (CID 5352066) is methyl 2-[(3R,6R)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,6R)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,6R)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate is C/C=C/C=C/CCCCCCCCCCCCC[C@]1(OC)C=C[C@@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3R,6R)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate?
The InChIKey is JYPVJTWYQWZBBU-DTDOLLENSA-N. The full InChI is InChI=1S/C26H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(29-3)22-20-24(30-31-26)23-25(27)28-2/h4-7,20,22,24H,8-19,21,23H2,1-3H3/b5-4+,7-6+/t24-,26+/m0/s1.
What are the key properties of methyl 2-[(3R,6R)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate?
methyl 2-[(3R,6R)-6-methoxy-6-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate has a molecular weight of 436.63 g/mol, XLogP of 6.98, 18 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-[(14E,16E)-octadeca-14,16-dienyl]-3H-1,2-dioxin-3-yl]acetate is sourced from PubChem (CID 5352066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).