methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate

C18H28O5 — CID 10426417

IUPACmethyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
SMILESCCC/C=C/C=C/CCC[C@]1(OC)C=C[C@@H](CC(=O)OC)OO1
InChIInChI=1S/C18H28O5/c1-4-5-6-7-8-9-10-11-13-18(21-3)14-12-16(22-23-18)15-17(19)20-2/h6-9,12,14,16H,4-5,10-11,13,15H2,1-3H3/b7-6+,9-8+/t16-,18+/m0/s1
InChIKeyNBDMNKOTFDFWNY-YXLHONABSA-N
MW324.42 g/mol
LogP3.86
Rot. Bonds10

About methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate

methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate (PubChem CID 10426417) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
PubChem CID10426417
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Namemethyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
SMILESCCC/C=C/C=C/CCC[C@]1(OC)C=C[C@@H](CC(=O)OC)OO1
InChIInChI=1S/C18H28O5/c1-4-5-6-7-8-9-10-11-13-18(21-3)14-12-16(22-23-18)15-17(19)20-2/h6-9,12,14,16H,4-5,10-11,13,15H2,1-3H3/b7-6+,9-8+/t16-,18+/m0/s1
InChIKeyNBDMNKOTFDFWNY-YXLHONABSA-N
XLogP3.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.86
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'}

Analyze methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate
CID 44585493
methyl 2-[(3R,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 10884145
methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate
CID 162957965
methyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate
CID 162913165
methyl deca-2,4,6-trienoate
CID 57131946
methyl (9E,11E)-hexadeca-9,11-dienoate
CID 175988172
methyl hexadeca-9,11-dienoate
CID 71381501
methyl (Z)-hexadec-12-enoate
CID 10978485
methyl 2-[(3S,6S)-6-[(2S,5R)-5-[(7E,9E,13E)-hexadeca-7,9,13-trienyl]oxolan-2-yl]dioxan-3-yl]acetate
CID 101063471
methyl (9E,11E,13E)-octadeca-9,11,13-trienoate
CID 6433658
methyl hexadeca-9,12-dienoate
CID 549033
methyl (8Z,11Z,14Z)-octadeca-8,11,14-trienoate
CID 102177602

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate (CID 10426417) is methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate is CCC/C=C/C=C/CCC[C@]1(OC)C=C[C@@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
The InChIKey is NBDMNKOTFDFWNY-YXLHONABSA-N. The full InChI is InChI=1S/C18H28O5/c1-4-5-6-7-8-9-10-11-13-18(21-3)14-12-16(22-23-18)15-17(19)20-2/h6-9,12,14,16H,4-5,10-11,13,15H2,1-3H3/b7-6+,9-8+/t16-,18+/m0/s1.
What are the key properties of methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate?
methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate has a molecular weight of 324.42 g/mol, XLogP of 3.86, 10 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-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate is sourced from PubChem (CID 10426417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).