methyl (5R)-5-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate

C16H22O5 — CID 156581012

IUPACmethyl (5R)-5-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate
SMILESCCCC1=C(C(=O)OC)C(=O)[C@@](C)(/C=C/C=C/[C@H](C)O)O1
InChIInChI=1S/C16H22O5/c1-5-8-12-13(15(19)20-4)14(18)16(3,21-12)10-7-6-9-11(2)17/h6-7,9-11,17H,5,8H2,1-4H3/b9-6+,10-7+/t11-,16+/m0/s1
InChIKeyOLFTVRVPEUFOCA-ZMYVDAHDSA-N
MW294.35 g/mol
LogP2.06
Rot. Bonds6

About methyl (5R)-5-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate

methyl (5R)-5-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate (PubChem CID 156581012) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (5R)-5-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-5-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate
PubChem CID156581012
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl (5R)-5-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate
SMILESCCCC1=C(C(=O)OC)C(=O)[C@@](C)(/C=C/C=C/[C@H](C)O)O1
InChIInChI=1S/C16H22O5/c1-5-8-12-13(15(19)20-4)14(18)16(3,21-12)10-7-6-9-11(2)17/h6-7,9-11,17H,5,8H2,1-4H3/b9-6+,10-7+/t11-,16+/m0/s1
InChIKeyOLFTVRVPEUFOCA-ZMYVDAHDSA-N
XLogP2.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate?
The IUPAC name of methyl (5R)-5-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate (CID 156581012) is methyl (5R)-5-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate.
What is the SMILES notation for methyl (5R)-5-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate?
The canonical SMILES for methyl (5R)-5-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate is CCCC1=C(C(=O)OC)C(=O)[C@@](C)(/C=C/C=C/[C@H](C)O)O1.
What is the InChIKey of methyl (5R)-5-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate?
The InChIKey is OLFTVRVPEUFOCA-ZMYVDAHDSA-N. The full InChI is InChI=1S/C16H22O5/c1-5-8-12-13(15(19)20-4)14(18)16(3,21-12)10-7-6-9-11(2)17/h6-7,9-11,17H,5,8H2,1-4H3/b9-6+,10-7+/t11-,16+/m0/s1.
What are the key properties of methyl (5R)-5-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate?
methyl (5R)-5-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate is sourced from PubChem (CID 156581012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).