(E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid

C21H28O7 — CID 25195250

IUPAC(E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
SMILESCCCCC/C=C/C1=C(COC(C)=O)[C@@H](O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C21H28O7/c1-4-5-6-7-8-9-15-16(12-27-14(3)22)17(23)19-21(28-19,18(15)24)11-10-13(2)20(25)26/h8-10,17,19,23H,4-7,11-12H2,1-3H3,(H,25,26)/b9-8+,13-10+/t17-,19-,21+/m1/s1
InChIKeyFUWUXINGPGJNLY-XCWDVTCQSA-N
MW392.45 g/mol
LogP2.48
Rot. Bonds10

About (E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid

(E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid (PubChem CID 25195250) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is (E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
PubChem CID25195250
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name(E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
SMILESCCCCC/C=C/C1=C(COC(C)=O)[C@@H](O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C21H28O7/c1-4-5-6-7-8-9-15-16(12-27-14(3)22)17(23)19-21(28-19,18(15)24)11-10-13(2)20(25)26/h8-10,17,19,23H,4-7,11-12H2,1-3H3,(H,25,26)/b9-8+,13-10+/t17-,19-,21+/m1/s1
InChIKeyFUWUXINGPGJNLY-XCWDVTCQSA-N
XLogP2.48
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid (CID 25195250) is (E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid is CCCCC/C=C/C1=C(COC(C)=O)[C@@H](O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)C1=O.
What is the InChIKey of (E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid?
The InChIKey is FUWUXINGPGJNLY-XCWDVTCQSA-N. The full InChI is InChI=1S/C21H28O7/c1-4-5-6-7-8-9-15-16(12-27-14(3)22)17(23)19-21(28-19,18(15)24)11-10-13(2)20(25)26/h8-10,17,19,23H,4-7,11-12H2,1-3H3,(H,25,26)/b9-8+,13-10+/t17-,19-,21+/m1/s1.
What are the key properties of (E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid?
(E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid has a molecular weight of 392.45 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 25195250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).