(E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one

C21H34O4 — CID 15059852

IUPAC(E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one
SMILESCCCCCC(=O)/C=C/C1=C(C)O[C@@H](OC)[C@@H]1CC/C=C\CCCO
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/h6-7,14-15,20-22H,4-5,8-13,16H2,1-3H3/b7-6-,15-14+/t20-,21-/m1/s1
InChIKeyIZBLBJXRELSXAM-OXHXJMCISA-N
MW350.50 g/mol
LogP4.69
Rot. Bonds13

About (E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one

(E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one (PubChem CID 15059852) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one
PubChem CID15059852
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one
SMILESCCCCCC(=O)/C=C/C1=C(C)O[C@@H](OC)[C@@H]1CC/C=C\CCCO
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/h6-7,14-15,20-22H,4-5,8-13,16H2,1-3H3/b7-6-,15-14+/t20-,21-/m1/s1
InChIKeyIZBLBJXRELSXAM-OXHXJMCISA-N
XLogP4.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one
CID 90877865
(Z)-4-[4-[hydroxy(propan-2-yloxy)methyl]cyclohexa-1,5-dien-1-yl]-6,9-dimethylideneundec-7-en-5-one
CID 144027245
(E)-1-[(2R,3R)-3-(7-hydroxyheptyl)-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one
CID 14332139
(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-carbaldehyde
CID 15059851
(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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one?
The IUPAC name of (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) is (E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one.
What is the SMILES notation for (E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one?
The canonical SMILES for (E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one is CCCCCC(=O)/C=C/C1=C(C)O[C@@H](OC)[C@@H]1CC/C=C\CCCO.
What is the InChIKey of (E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one?
The InChIKey is IZBLBJXRELSXAM-OXHXJMCISA-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/h6-7,14-15,20-22H,4-5,8-13,16H2,1-3H3/b7-6-,15-14+/t20-,21-/m1/s1.
What are the key properties of (E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one?
(E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one has a molecular weight of 350.50 g/mol, XLogP of 4.69, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R,3R)-3-[(Z)-7-hydroxyhept-3-enyl]-2-methoxy-5-methyl-2,3-dihydrofuran-4-yl]oct-1-en-3-one is sourced from PubChem (CID 15059852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).