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

C19H32O5 — CID 46850010

IUPACmethyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetate
SMILESCC/C=C(C)/C=C/CCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C19H32O5/c1-6-10-15(2)11-8-7-9-12-19(22-5)14-16(3)17(23-24-19)13-18(20)21-4/h8,10-11,16-17H,6-7,9,12-14H2,1-5H3/b11-8+,15-10+/t16-,17-,19+/m0/s1
InChIKeyMMZGNYMATSQASW-YRWIGPPUSA-N
MW340.46 g/mol
LogP4.33
Rot. Bonds9

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

methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetate (PubChem CID 46850010) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetate
PubChem CID46850010
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Namemethyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetate
SMILESCC/C=C(C)/C=C/CCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C19H32O5/c1-6-10-15(2)11-8-7-9-12-19(22-5)14-16(3)17(23-24-19)13-18(20)21-4/h8,10-11,16-17H,6-7,9,12-14H2,1-5H3/b11-8+,15-10+/t16-,17-,19+/m0/s1
InChIKeyMMZGNYMATSQASW-YRWIGPPUSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetate (CID 46850010) is methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetate is CC/C=C(C)/C=C/CCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetate?
The InChIKey is MMZGNYMATSQASW-YRWIGPPUSA-N. The full InChI is InChI=1S/C19H32O5/c1-6-10-15(2)11-8-7-9-12-19(22-5)14-16(3)17(23-24-19)13-18(20)21-4/h8,10-11,16-17H,6-7,9,12-14H2,1-5H3/b11-8+,15-10+/t16-,17-,19+/m0/s1.
What are the key properties of methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetate?
methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetate 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 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dienyl]dioxan-3-yl]acetate is sourced from PubChem (CID 46850010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).