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

C19H32O5 — CID 25077158

IUPACmethyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate
SMILESCC/C=C(C)\C=C\CCC[C@]1(OC)CC[C@@H]([C@@H](C)C(=O)OC)OO1
InChIInChI=1S/C19H32O5/c1-6-10-15(2)11-8-7-9-13-19(22-5)14-12-17(23-24-19)16(3)18(20)21-4/h8,10-11,16-17H,6-7,9,12-14H2,1-5H3/b11-8+,15-10-/t16-,17+,19-/m1/s1
InChIKeyMORRHHHLCADBJK-XRHTVQLPSA-N
MW340.46 g/mol
LogP4.33
Rot. Bonds9

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

methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate (PubChem CID 25077158) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate
PubChem CID25077158
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Namemethyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate
SMILESCC/C=C(C)\C=C\CCC[C@]1(OC)CC[C@@H]([C@@H](C)C(=O)OC)OO1
InChIInChI=1S/C19H32O5/c1-6-10-15(2)11-8-7-9-13-19(22-5)14-12-17(23-24-19)16(3)18(20)21-4/h8,10-11,16-17H,6-7,9,12-14H2,1-5H3/b11-8+,15-10-/t16-,17+,19-/m1/s1
InChIKeyMORRHHHLCADBJK-XRHTVQLPSA-N
XLogP4.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.33
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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Launch Full Analysis

Related Compounds

methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate
CID 25077159
methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate
CID 23425799
methyl (2S)-2-[(3S,6R)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate
CID 11795647
methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate
CID 162879998
methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylocta-4,6-dienyl]dioxan-3-yl]acetate
CID 46850009
methyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate
CID 162913165
methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate
CID 15813842
(3E)-4-methyldeca-3,5-diene
CID 173452678
2-[(3S,6R)-6-[(E)-hexadec-6-en-4-ynyl]-6-methoxydioxan-3-yl]acetic acid
CID 10620668
methyl (3Z,5Z)-5-methylocta-3,5-dienoate
CID 142150538
methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate
CID 102350590
methyl 2-[5-(2-hydroxy(113C)propyl)(513C)oxolan-2-yl]propanoate
CID 101161874

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate (CID 25077158) is methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate is CC/C=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,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate?
The InChIKey is MORRHHHLCADBJK-XRHTVQLPSA-N. The full InChI is InChI=1S/C19H32O5/c1-6-10-15(2)11-8-7-9-13-19(22-5)14-12-17(23-24-19)16(3)18(20)21-4/h8,10-11,16-17H,6-7,9,12-14H2,1-5H3/b11-8+,15-10-/t16-,17+,19-/m1/s1.
What are the key properties of methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate?
methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate has a molecular weight of 340.46 g/mol, XLogP of 4.33, 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,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate is sourced from PubChem (CID 25077158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).