methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate

C17H28O5 — CID 73352872

IUPACmethyl (2R)-2-[(3S,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate
SMILESCC/C=C/C=C/CC[C@]1(OC)CC[C@@H]([C@@H](C)C(=O)OC)OO1
InChIInChI=1S/C17H28O5/c1-5-6-7-8-9-10-12-17(20-4)13-11-15(21-22-17)14(2)16(18)19-3/h6-9,14-15H,5,10-13H2,1-4H3/b7-6+,9-8+/t14-,15+,17-/m1/s1
InChIKeyAVVJENKVGUQZBN-UMHUZBHWSA-N
MW312.41 g/mol
LogP3.55
Rot. Bonds8

About methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate

methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate (PubChem CID 73352872) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3S,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate
PubChem CID73352872
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namemethyl (2R)-2-[(3S,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate
SMILESCC/C=C/C=C/CC[C@]1(OC)CC[C@@H]([C@@H](C)C(=O)OC)OO1
InChIInChI=1S/C17H28O5/c1-5-6-7-8-9-10-12-17(20-4)13-11-15(21-22-17)14(2)16(18)19-3/h6-9,14-15H,5,10-13H2,1-4H3/b7-6+,9-8+/t14-,15+,17-/m1/s1
InChIKeyAVVJENKVGUQZBN-UMHUZBHWSA-N
XLogP3.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (2R)-2-[(3S,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate (CID 73352872) is methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate is CC/C=C/C=C/CC[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-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate?
The InChIKey is AVVJENKVGUQZBN-UMHUZBHWSA-N. The full InChI is InChI=1S/C17H28O5/c1-5-6-7-8-9-10-12-17(20-4)13-11-15(21-22-17)14(2)16(18)19-3/h6-9,14-15H,5,10-13H2,1-4H3/b7-6+,9-8+/t14-,15+,17-/m1/s1.
What are the key properties of methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate?
methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate has a molecular weight of 312.41 g/mol, XLogP of 3.55, 8 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-[(3E,5E)-octa-3,5-dienyl]dioxan-3-yl]propanoate is sourced from PubChem (CID 73352872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).