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

C16H24O5 — CID 156581010

IUPACmethyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate
SMILESCCCC1=C(C(=O)OC)C(=O)[C@@](C)(/C=C/CC[C@H](C)O)O1
InChIInChI=1S/C16H24O5/c1-5-8-12-13(15(19)20-4)14(18)16(3,21-12)10-7-6-9-11(2)17/h7,10-11,17H,5-6,8-9H2,1-4H3/b10-7+/t11-,16+/m0/s1
InChIKeyIBWFNBAINSITIL-XIONYYCNSA-N
MW296.36 g/mol
LogP2.29
Rot. Bonds7

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

methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate (PubChem CID 156581010) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate
PubChem CID156581010
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namemethyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate
SMILESCCCC1=C(C(=O)OC)C(=O)[C@@](C)(/C=C/CC[C@H](C)O)O1
InChIInChI=1S/C16H24O5/c1-5-8-12-13(15(19)20-4)14(18)16(3,21-12)10-7-6-9-11(2)17/h7,10-11,17H,5-6,8-9H2,1-4H3/b10-7+/t11-,16+/m0/s1
InChIKeyIBWFNBAINSITIL-XIONYYCNSA-N
XLogP2.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Gregatin F1
CID 156581009
Gregatin G1
CID 156581011
Gregatin G2
CID 156581012
Asperfuranone C
CID 146683351
methyl (5R)-5-[(E,5R)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate
CID 162648553
methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-2,5-dimethyl-4-oxofuran-3-carboxylate
CID 162650435
Asperfuranone B
CID 146683350
Aspertetronin A, (S)-(+)-
CID 162623539
Graminin A
CID 122706826
(3Z)-3-[(Z)-1-hydroxydodec-5-enylidene]oxolane-2,4-dione
CID 90670753
2-[(1E,3E)-hexa-1,3-dienyl]-2,6-dimethyl-6,7-dihydrofuro[3,2-c]pyran-3,4-dione
CID 166126825
ent-Gregatin C
CID 60171519

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate?
The IUPAC name of methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate (CID 156581010) is methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate.
What is the SMILES notation for methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate?
The canonical SMILES for methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate is CCCC1=C(C(=O)OC)C(=O)[C@@](C)(/C=C/CC[C@H](C)O)O1.
What is the InChIKey of methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate?
The InChIKey is IBWFNBAINSITIL-XIONYYCNSA-N. The full InChI is InChI=1S/C16H24O5/c1-5-8-12-13(15(19)20-4)14(18)16(3,21-12)10-7-6-9-11(2)17/h7,10-11,17H,5-6,8-9H2,1-4H3/b10-7+/t11-,16+/m0/s1.
What are the key properties of methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate?
methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-[(E,5S)-5-hydroxyhex-1-enyl]-5-methyl-4-oxo-2-propylfuran-3-carboxylate is sourced from PubChem (CID 156581010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).