[(E)-4-methoxy-5-[(1S,5R,7S)-6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl]pent-4-enyl] acetate

C20H24O5 — CID 10617420

IUPAC[(E)-4-methoxy-5-[(1S,5R,7S)-6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl]pent-4-enyl] acetate
SMILESCO/C(=C/[C@@]1(c2ccccc2)C(=O)[C@@H]2CCO[C@@H]21)CCCOC(C)=O
InChIInChI=1S/C20H24O5/c1-14(21)24-11-6-9-16(23-2)13-20(15-7-4-3-5-8-15)18(22)17-10-12-25-19(17)20/h3-5,7-8,13,17,19H,6,9-12H2,1-2H3/b16-13+/t17-,19-,20+/m0/s1
InChIKeyZDPRACXOVOOJHL-YTLRCJCDSA-N
MW344.41 g/mol
LogP2.79
Rot. Bonds7

About [(E)-4-methoxy-5-[(1S,5R,7S)-6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl]pent-4-enyl] acetate

[(E)-4-methoxy-5-[(1S,5R,7S)-6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl]pent-4-enyl] acetate (PubChem CID 10617420) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is [(E)-4-methoxy-5-[(1S,5R,7S)-6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl]pent-4-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-methoxy-5-[(1S,5R,7S)-6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl]pent-4-enyl] acetate
PubChem CID10617420
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name[(E)-4-methoxy-5-[(1S,5R,7S)-6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl]pent-4-enyl] acetate
SMILESCO/C(=C/[C@@]1(c2ccccc2)C(=O)[C@@H]2CCO[C@@H]21)CCCOC(C)=O
InChIInChI=1S/C20H24O5/c1-14(21)24-11-6-9-16(23-2)13-20(15-7-4-3-5-8-15)18(22)17-10-12-25-19(17)20/h3-5,7-8,13,17,19H,6,9-12H2,1-2H3/b16-13+/t17-,19-,20+/m0/s1
InChIKeyZDPRACXOVOOJHL-YTLRCJCDSA-N
XLogP2.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-phenylacetate
CID 20975238
(3,6,9-Trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2-phenylacetate
CID 4438252
2(3H)-Furanone, dihydro-3-allyl-5-methyl-3-phenyl-
CID 59041
Ethyl 2-oxo-3-phenyltetrahydrofuran-3-carboxylate
CID 257373
Ethyl 2-[4-(1-ethoxycarbonyl-2-oxocyclopentan-1-ylmethyl)phenyl]propionate
CID 11131780
5-(1-Phenylpropyl)oxolan-2-one
CID 21037695
[(2R,3S,4R)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate
CID 10062794
[(2R,3S,4S)-4-acetyl-4-benzyl-3-methyl-5-oxooxolan-2-yl] acetate
CID 10446926
Methyl 2-[2-(4-fluorophenyl)ethyl]-3,5,6,7-tetramethyl-4-oxooxepane-3-carboxylate
CID 170051936
3-Acetyl-3-phenyloxolan-2-one
CID 10512379
5-Butyl-3-phenyloxolan-2-one
CID 12123304
Methyl 2-(oxolan-2-yl)-2-phenylacetate
CID 10632716

Frequently Asked Questions

What is the IUPAC name of [(E)-4-methoxy-5-[(1S,5R,7S)-6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl]pent-4-enyl] acetate?
The IUPAC name of [(E)-4-methoxy-5-[(1S,5R,7S)-6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl]pent-4-enyl] acetate (CID 10617420) is [(E)-4-methoxy-5-[(1S,5R,7S)-6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl]pent-4-enyl] acetate.
What is the SMILES notation for [(E)-4-methoxy-5-[(1S,5R,7S)-6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl]pent-4-enyl] acetate?
The canonical SMILES for [(E)-4-methoxy-5-[(1S,5R,7S)-6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl]pent-4-enyl] acetate is CO/C(=C/[C@@]1(c2ccccc2)C(=O)[C@@H]2CCO[C@@H]21)CCCOC(C)=O.
What is the InChIKey of [(E)-4-methoxy-5-[(1S,5R,7S)-6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl]pent-4-enyl] acetate?
The InChIKey is ZDPRACXOVOOJHL-YTLRCJCDSA-N. The full InChI is InChI=1S/C20H24O5/c1-14(21)24-11-6-9-16(23-2)13-20(15-7-4-3-5-8-15)18(22)17-10-12-25-19(17)20/h3-5,7-8,13,17,19H,6,9-12H2,1-2H3/b16-13+/t17-,19-,20+/m0/s1.
What are the key properties of [(E)-4-methoxy-5-[(1S,5R,7S)-6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl]pent-4-enyl] acetate?
[(E)-4-methoxy-5-[(1S,5R,7S)-6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl]pent-4-enyl] acetate has a molecular weight of 344.41 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-methoxy-5-[(1S,5R,7S)-6-oxo-7-phenyl-2-oxabicyclo[3.2.0]heptan-7-yl]pent-4-enyl] acetate is sourced from PubChem (CID 10617420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).