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

C16H26O6 — CID 162913165

IUPACmethyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate
SMILESCOC(=O)C[C@H]1OO[C@](CCC/C=C/C(C)=O)(OC)C[C@H]1C
InChIInChI=1S/C16H26O6/c1-12-11-16(20-4,9-7-5-6-8-13(2)17)22-21-14(12)10-15(18)19-3/h6,8,12,14H,5,7,9-11H2,1-4H3/b8-6+/t12-,14-,16+/m1/s1
InChIKeyQBCJFJJPTMZNOE-JHOPOCKDSA-N
MW314.38 g/mol
LogP2.56
Rot. Bonds8

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

methyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate (PubChem CID 162913165) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate
PubChem CID162913165
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Namemethyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate
SMILESCOC(=O)C[C@H]1OO[C@](CCC/C=C/C(C)=O)(OC)C[C@H]1C
InChIInChI=1S/C16H26O6/c1-12-11-16(20-4,9-7-5-6-8-13(2)17)22-21-14(12)10-15(18)19-3/h6,8,12,14H,5,7,9-11H2,1-4H3/b8-6+/t12-,14-,16+/m1/s1
InChIKeyQBCJFJJPTMZNOE-JHOPOCKDSA-N
XLogP2.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate
CID 25077159
methyl 2-[(3R,6R)-6-methoxy-6-pent-4-ynyldioxan-3-yl]acetate
CID 102350590
methyl 2-[(3R,6R)-6-[(4E,6E)-deca-4,6-dienyl]-6-methoxy-3H-1,2-dioxin-3-yl]acetate
CID 10426417
methyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate
CID 15360353
(3E,11E)-tetradeca-3,11-diene-2,13-dione
CID 24974321
methyl 2-[(3S,6R)-6-methoxy-6-[(10E,12E)-tetradeca-10,12-dienyl]-3H-1,2-dioxin-3-yl]acetate
CID 44585493
methyl 16-(2-ethyloxiran-2-yl)hexadec-2-enoate
CID 90979814
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate (CID 162913165) is methyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate is COC(=O)C[C@H]1OO[C@](CCC/C=C/C(C)=O)(OC)C[C@H]1C.
What is the InChIKey of methyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate?
The InChIKey is QBCJFJJPTMZNOE-JHOPOCKDSA-N. The full InChI is InChI=1S/C16H26O6/c1-12-11-16(20-4,9-7-5-6-8-13(2)17)22-21-14(12)10-15(18)19-3/h6,8,12,14H,5,7,9-11H2,1-4H3/b8-6+/t12-,14-,16+/m1/s1.
What are the key properties of methyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate?
methyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate has a molecular weight of 314.38 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate is sourced from PubChem (CID 162913165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).