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

C18H24O5 — CID 139583266

IUPAC(E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
SMILESCCCCC/C=C/C1=CC(=O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)[C@H]1O
InChIInChI=1S/C18H24O5/c1-3-4-5-6-7-8-13-11-14(19)16-18(23-16,15(13)20)10-9-12(2)17(21)22/h7-9,11,15-16,20H,3-6,10H2,1-2H3,(H,21,22)/b8-7+,12-9+/t15-,16+,18-/m0/s1
InChIKeyGOKUWFBEIWEHHF-YICCVNQVSA-N
MW320.39 g/mol
LogP2.55
Rot. Bonds8

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

(E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid (PubChem CID 139583266) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is (E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
PubChem CID139583266
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name(E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
SMILESCCCCC/C=C/C1=CC(=O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)[C@H]1O
InChIInChI=1S/C18H24O5/c1-3-4-5-6-7-8-13-11-14(19)16-18(23-16,15(13)20)10-9-12(2)17(21)22/h7-9,11,15-16,20H,3-6,10H2,1-2H3,(H,21,22)/b8-7+,12-9+/t15-,16+,18-/m0/s1
InChIKeyGOKUWFBEIWEHHF-YICCVNQVSA-N
XLogP2.55
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid (CID 139583266) is (E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid is CCCCC/C=C/C1=CC(=O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)[C@H]1O.
What is the InChIKey of (E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid?
The InChIKey is GOKUWFBEIWEHHF-YICCVNQVSA-N. The full InChI is InChI=1S/C18H24O5/c1-3-4-5-6-7-8-13-11-14(19)16-18(23-16,15(13)20)10-9-12(2)17(21)22/h7-9,11,15-16,20H,3-6,10H2,1-2H3,(H,21,22)/b8-7+,12-9+/t15-,16+,18-/m0/s1.
What are the key properties of (E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid?
(E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,2S,6S)-3-[(E)-hept-1-enyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 139583266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).