methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate

C19H34O6 — CID 66559750

IUPACmethyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate
SMILESCCCC(C=O)CCCCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C19H34O6/c1-5-9-16(14-20)10-7-6-8-11-19(23-4)13-15(2)17(24-25-19)12-18(21)22-3/h14-17H,5-13H2,1-4H3/t15-,16?,17-,19+/m0/s1
InChIKeyQQYFKIURAPUULW-SGWQOPTRSA-N
MW358.48 g/mol
LogP3.81
Rot. Bonds12

About methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate

methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate (PubChem CID 66559750) has the molecular formula C19H34O6 and a molecular weight of 358.48 g/mol. Its IUPAC name is methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate
PubChem CID66559750
Molecular FormulaC19H34O6
Molecular Weight358.48 g/mol
Exact Mass358.24
IUPAC Namemethyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate
SMILESCCCC(C=O)CCCCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C19H34O6/c1-5-9-16(14-20)10-7-6-8-11-19(23-4)13-15(2)17(24-25-19)12-18(21)22-3/h14-17H,5-13H2,1-4H3/t15-,16?,17-,19+/m0/s1
InChIKeyQQYFKIURAPUULW-SGWQOPTRSA-N
XLogP3.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate with MolForge

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Related Compounds

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 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-methoxy-4-methyl-6-[(4E,6E)-6-methylocta-4,6-dienyl]dioxan-3-yl]acetate
CID 46850009
methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate
CID 10313564
methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate
CID 102350590
methyl 2-[4-ethyl-6-(2-ethylhex-3-enyl)-6-methyldioxan-3-yl]acetate
CID 71439512
methyl 2-[(3R,6R)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 10764179
methyl 2-[(3R,6S)-6-hexadecyl-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 10884145
methyl 2-[(3R,4S,6S)-4-ethyl-6-[(2S)-2-ethyl-4-methyloctyl]-6-methyldioxan-3-yl]acetate
CID 118711423
(2,2,6,6-tetramethylpiperidin-4-yl) 9-formylundecanoate
CID 126548120
methyl (3S)-3-aminotetradecanoate
CID 162514819
methyl 18-propylhenicosanoate
CID 546011

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate (CID 66559750) is methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate is CCCC(C=O)CCCCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate?
The InChIKey is QQYFKIURAPUULW-SGWQOPTRSA-N. The full InChI is InChI=1S/C19H34O6/c1-5-9-16(14-20)10-7-6-8-11-19(23-4)13-15(2)17(24-25-19)12-18(21)22-3/h14-17H,5-13H2,1-4H3/t15-,16?,17-,19+/m0/s1.
What are the key properties of methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate?
methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate has a molecular weight of 358.48 g/mol, XLogP of 3.81, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S,6R)-6-(6-formylnonyl)-6-methoxy-4-methyldioxan-3-yl]acetate is sourced from PubChem (CID 66559750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).