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

C21H34O4 — CID 15059853

IUPAC7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal
SMILESCCCCCC(=O)/C=C/C1=C(C)O[C@@H](OC)[C@@H]1CCCCCCC=O
InChIInChI=1S/C21H34O4/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/h14-16,20-21H,4-13H2,1-3H3/b15-14+/t20-,21-/m1/s1
InChIKeyGYVGCOYROCVUNQ-YBYKEUDPSA-N
MW350.50 g/mol
LogP5.12
Rot. Bonds14

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

7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal (PubChem CID 15059853) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal.

Molecular Properties

Compound Name7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal
PubChem CID15059853
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal
SMILESCCCCCC(=O)/C=C/C1=C(C)O[C@@H](OC)[C@@H]1CCCCCCC=O
InChIInChI=1S/C21H34O4/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/h14-16,20-21H,4-13H2,1-3H3/b15-14+/t20-,21-/m1/s1
InChIKeyGYVGCOYROCVUNQ-YBYKEUDPSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.12
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cristaxenicin A
CID 71517840
[(E)-[(1R,4aS,6Z,11aR)-1-acetyloxy-7-formyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl] acetate
CID 89341976
[(1R,4aS,11aR)-1-acetyloxy-7-formyl-4-[(E)-4-methylpent-2-enoyl]-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate
CID 123713584
methyl (E)-7-[(3R)-3-(diacetyloxymethyl)-2-[(E)-oct-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
CID 10434500
(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)-2-methoxy-5-methyl-3-(7-triethylsilyloxyheptyl)-2,3-dihydrofuran-4-yl]oct-1-en-3-one
CID 14376746
(Z)-7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]hept-4-enal
CID 15059854
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
[1-acetyloxy-7-formyl-4-(4-methylpent-3-enoyl)-4a,5,8,9,10,11a-hexahydro-1H-cyclonona[c]pyran-11-ylidene]methyl acetate
CID 78095134
2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,15-trimethyl-12-methylidene-9-[[(6R)-6-methyloxan-2-yl]oxymethyl]-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde
CID 143150214
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
2-[(5S,7R,9R,11E,13E,16R)-2-cyclopropylidene-16-ethyl-5,9,13-trimethyl-15-[(6-methyloxan-2-yl)oxymethyl]-10-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CID 143150264

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal?
The IUPAC name of 7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal (CID 15059853) is 7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal.
What is the SMILES notation for 7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal?
The canonical SMILES for 7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal is CCCCCC(=O)/C=C/C1=C(C)O[C@@H](OC)[C@@H]1CCCCCCC=O.
What is the InChIKey of 7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal?
The InChIKey is GYVGCOYROCVUNQ-YBYKEUDPSA-N. The full InChI is InChI=1S/C21H34O4/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/h14-16,20-21H,4-13H2,1-3H3/b15-14+/t20-,21-/m1/s1.
What are the key properties of 7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal?
7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal has a molecular weight of 350.50 g/mol, XLogP of 5.12, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R)-2-methoxy-5-methyl-4-[(E)-3-oxooct-1-enyl]-2,3-dihydrofuran-3-yl]heptanal is sourced from PubChem (CID 15059853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).