methyl 2-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate

C24H40O5 — CID 14775737

IUPACmethyl 2-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
SMILESC/C=C/C=C/CCCCCCCCCCC[C@]1(OC)C=C[C@H](CC(=O)OC)OO1
InChIInChI=1S/C24H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24(27-3)20-18-22(28-29-24)21-23(25)26-2/h4-7,18,20,22H,8-17,19,21H2,1-3H3/b5-4+,7-6+/t22-,24-/m1/s1
InChIKeyRYYYFHGENGEKBQ-UWFINEESSA-N
MW408.58 g/mol
LogP6.20
Rot. Bonds16

About methyl 2-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate

methyl 2-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate (PubChem CID 14775737) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is methyl 2-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
PubChem CID14775737
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Namemethyl 2-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
SMILESC/C=C/C=C/CCCCCCCCCCC[C@]1(OC)C=C[C@H](CC(=O)OC)OO1
InChIInChI=1S/C24H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24(27-3)20-18-22(28-29-24)21-23(25)26-2/h4-7,18,20,22H,8-17,19,21H2,1-3H3/b5-4+,7-6+/t22-,24-/m1/s1
InChIKeyRYYYFHGENGEKBQ-UWFINEESSA-N
XLogP6.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.20
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-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate (CID 14775737) is methyl 2-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate is C/C=C/C=C/CCCCCCCCCCC[C@]1(OC)C=C[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
The InChIKey is RYYYFHGENGEKBQ-UWFINEESSA-N. The full InChI is InChI=1S/C24H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24(27-3)20-18-22(28-29-24)21-23(25)26-2/h4-7,18,20,22H,8-17,19,21H2,1-3H3/b5-4+,7-6+/t22-,24-/m1/s1.
What are the key properties of methyl 2-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
methyl 2-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate has a molecular weight of 408.58 g/mol, XLogP of 6.20, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,6R)-6-[(12E,14E)-hexadeca-12,14-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate is sourced from PubChem (CID 14775737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).