methyl 2-[(3S,6R)-6-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate

C20H32O5 — CID 44585492

IUPACmethyl 2-[(3S,6R)-6-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
SMILESC/C=C/C=C/CCCCCCC[C@]1(OC)C=C[C@H](CC(=O)OC)OO1
InChIInChI=1S/C20H32O5/c1-4-5-6-7-8-9-10-11-12-13-15-20(23-3)16-14-18(24-25-20)17-19(21)22-2/h4-7,14,16,18H,8-13,15,17H2,1-3H3/b5-4+,7-6+/t18-,20-/m1/s1
InChIKeyUGLSVZMADGXVFK-BQNQRPFHSA-N
MW352.47 g/mol
LogP4.64
Rot. Bonds12

About methyl 2-[(3S,6R)-6-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate

methyl 2-[(3S,6R)-6-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate (PubChem CID 44585492) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl 2-[(3S,6R)-6-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,6R)-6-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
PubChem CID44585492
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Namemethyl 2-[(3S,6R)-6-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
SMILESC/C=C/C=C/CCCCCCC[C@]1(OC)C=C[C@H](CC(=O)OC)OO1
InChIInChI=1S/C20H32O5/c1-4-5-6-7-8-9-10-11-12-13-15-20(23-3)16-14-18(24-25-20)17-19(21)22-2/h4-7,14,16,18H,8-13,15,17H2,1-3H3/b5-4+,7-6+/t18-,20-/m1/s1
InChIKeyUGLSVZMADGXVFK-BQNQRPFHSA-N
XLogP4.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.64
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-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,6R)-6-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate (CID 44585492) is methyl 2-[(3S,6R)-6-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,6R)-6-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,6R)-6-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate is C/C=C/C=C/CCCCCCC[C@]1(OC)C=C[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3S,6R)-6-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
The InChIKey is UGLSVZMADGXVFK-BQNQRPFHSA-N. The full InChI is InChI=1S/C20H32O5/c1-4-5-6-7-8-9-10-11-12-13-15-20(23-3)16-14-18(24-25-20)17-19(21)22-2/h4-7,14,16,18H,8-13,15,17H2,1-3H3/b5-4+,7-6+/t18-,20-/m1/s1.
What are the key properties of methyl 2-[(3S,6R)-6-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
methyl 2-[(3S,6R)-6-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate has a molecular weight of 352.47 g/mol, XLogP of 4.64, 12 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-[(8E,10E)-dodeca-8,10-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate is sourced from PubChem (CID 44585492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).