methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate

C18H30O5 — CID 25077159

IUPACmethyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate
SMILESCC/C=C/C=C/CCC[C@]1(OC)CC[C@@H]([C@@H](C)C(=O)OC)OO1
InChIInChI=1S/C18H30O5/c1-5-6-7-8-9-10-11-13-18(21-4)14-12-16(22-23-18)15(2)17(19)20-3/h6-9,15-16H,5,10-14H2,1-4H3/b7-6+,9-8+/t15-,16+,18-/m1/s1
InChIKeyONNZFGNRKNJAJJ-DMTXSVLUSA-N
MW326.43 g/mol
LogP3.94
Rot. Bonds9

About methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate

methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate (PubChem CID 25077159) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate
PubChem CID25077159
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Namemethyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate
SMILESCC/C=C/C=C/CCC[C@]1(OC)CC[C@@H]([C@@H](C)C(=O)OC)OO1
InChIInChI=1S/C18H30O5/c1-5-6-7-8-9-10-11-13-18(21-4)14-12-16(22-23-18)15(2)17(19)20-3/h6-9,15-16H,5,10-14H2,1-4H3/b7-6+,9-8+/t15-,16+,18-/m1/s1
InChIKeyONNZFGNRKNJAJJ-DMTXSVLUSA-N
XLogP3.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.94
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate
CID 25077158
2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid
CID 10620668
methyl (2E,7E,9E,11E)-tetradeca-2,7,9,11-tetraenoate
CID 24805993
methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate
CID 101161874
methyl pentadeca-2,4,9,12-tetraenoate
CID 71418279
methyl 2-methylhex-3-enoate
CID 544076
methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate
CID 67669823
methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 10426417
methyl (2E,4E,6E)-undeca-2,4,6-trienoate
CID 21044545
methyl (2E,4E,9R)-9-hydroxydeca-2,4-dienoate
CID 10893104
methyl (4Z)-undeca-2,4-dienoate
CID 172824918
[(9Z,11E)-tetradeca-9,11-dienyl] acetate
CID 6441057

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate (CID 25077159) is methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate is CC/C=C/C=C/CCC[C@]1(OC)CC[C@@H]([C@@H](C)C(=O)OC)OO1.
What is the InChIKey of methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate?
The InChIKey is ONNZFGNRKNJAJJ-DMTXSVLUSA-N. The full InChI is InChI=1S/C18H30O5/c1-5-6-7-8-9-10-11-13-18(21-4)14-12-16(22-23-18)15(2)17(19)20-3/h6-9,15-16H,5,10-14H2,1-4H3/b7-6+,9-8+/t15-,16+,18-/m1/s1.
What are the key properties of methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate?
methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate has a molecular weight of 326.43 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate is sourced from PubChem (CID 25077159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).