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

C18H30O5 — CID 46850009

IUPACmethyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylocta-4,6-dienyl]dioxan-3-yl]acetate
SMILESC/C=C(C)/C=C/CCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C18H30O5/c1-6-14(2)10-8-7-9-11-18(21-5)13-15(3)16(22-23-18)12-17(19)20-4/h6,8,10,15-16H,7,9,11-13H2,1-5H3/b10-8+,14-6+/t15-,16-,18+/m0/s1
InChIKeySXYZFCRIZKWROR-FGLSIJRNSA-N
MW326.43 g/mol
LogP3.94
Rot. Bonds8

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

methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylocta-4,6-dienyl]dioxan-3-yl]acetate (PubChem CID 46850009) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylocta-4,6-dienyl]dioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylocta-4,6-dienyl]dioxan-3-yl]acetate
PubChem CID46850009
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Namemethyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylocta-4,6-dienyl]dioxan-3-yl]acetate
SMILESC/C=C(C)/C=C/CCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C18H30O5/c1-6-14(2)10-8-7-9-11-18(21-5)13-15(3)16(22-23-18)12-17(19)20-4/h6,8,10,15-16H,7,9,11-13H2,1-5H3/b10-8+,14-6+/t15-,16-,18+/m0/s1
InChIKeySXYZFCRIZKWROR-FGLSIJRNSA-N
XLogP3.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
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'}

Analyze methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylocta-4,6-dienyl]dioxan-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate
CID 162913165
methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate
CID 66559750
methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methylnon-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate
CID 66559747
methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate
CID 25077158
methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate
CID 102350590
methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate
CID 25077159
methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 10426417
methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate
CID 44585493
methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate
CID 71439512
methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate
CID 10313564
methyl 2-[(3R,4R,6R)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate
CID 101070279
methyl 2-(5-methoxy-5-octadeca-14,16-dienyl-2,6-dihydropyran-2-yl)acetate
CID 162957965

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylocta-4,6-dienyl]dioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylocta-4,6-dienyl]dioxan-3-yl]acetate (CID 46850009) is methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylocta-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-methylocta-4,6-dienyl]dioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylocta-4,6-dienyl]dioxan-3-yl]acetate is C/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-methylocta-4,6-dienyl]dioxan-3-yl]acetate?
The InChIKey is SXYZFCRIZKWROR-FGLSIJRNSA-N. The full InChI is InChI=1S/C18H30O5/c1-6-14(2)10-8-7-9-11-18(21-5)13-15(3)16(22-23-18)12-17(19)20-4/h6,8,10,15-16H,7,9,11-13H2,1-5H3/b10-8+,14-6+/t15-,16-,18+/m0/s1.
What are the key properties of methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylocta-4,6-dienyl]dioxan-3-yl]acetate?
methyl 2-[(3S,4S,6R)-6-methoxy-4-methyl-6-[(4E,6E)-6-methylocta-4,6-dienyl]dioxan-3-yl]acetate has a molecular weight of 326.43 g/mol, XLogP of 3.94, 8 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-methylocta-4,6-dienyl]dioxan-3-yl]acetate is sourced from PubChem (CID 46850009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).