(Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal

C21H32O4 — CID 15059854

IUPAC(Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal
SMILESCCCCCC(=O)/C=C/C1=C(C)O[C@@H](OC)[C@@H]1CC/C=C\CCC=O
InChIInChI=1S/C21H32O4/c1-4-5-9-12-18(23)14-15-19-17(2)25-21(24-3)20(19)13-10-7-6-8-11-16-22/h6-7,14-16,20-21H,4-5,8-13H2,1-3H3/b7-6-,15-14+/t20-,21-/m1/s1
InChIKeyGJYBDSYVSDCRPS-OXHXJMCISA-N
MW348.48 g/mol
LogP4.90
Rot. Bonds13

About (Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal

(Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal (PubChem CID 15059854) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal.

Molecular Properties

Compound Name(Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal
PubChem CID15059854
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal
SMILESCCCCCC(=O)/C=C/C1=C(C)O[C@@H](OC)[C@@H]1CC/C=C\CCC=O
InChIInChI=1S/C21H32O4/c1-4-5-9-12-18(23)14-15-19-17(2)25-21(24-3)20(19)13-10-7-6-8-11-16-22/h6-7,14-16,20-21H,4-5,8-13H2,1-3H3/b7-6-,15-14+/t20-,21-/m1/s1
InChIKeyGJYBDSYVSDCRPS-OXHXJMCISA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal with MolForge

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Related Compounds

(E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one
CID 14332139
(E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one
CID 15059852
7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal
CID 15059853
methyl (Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enoate
CID 21601460
2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde
CID 143150250

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal?
The IUPAC name of (Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal (CID 15059854) is (Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal.
What is the SMILES notation for (Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal?
The canonical SMILES for (Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal is CCCCCC(=O)/C=C/C1=C(C)O[C@@H](OC)[C@@H]1CC/C=C\CCC=O.
What is the InChIKey of (Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal?
The InChIKey is GJYBDSYVSDCRPS-OXHXJMCISA-N. The full InChI is InChI=1S/C21H32O4/c1-4-5-9-12-18(23)14-15-19-17(2)25-21(24-3)20(19)13-10-7-6-8-11-16-22/h6-7,14-16,20-21H,4-5,8-13H2,1-3H3/b7-6-,15-14+/t20-,21-/m1/s1.
What are the key properties of (Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal?
(Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal has a molecular weight of 348.48 g/mol, XLogP of 4.90, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal is sourced from PubChem (CID 15059854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).