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

C19H24O6 — CID 139590833

IUPAC(E)-4-[(1R,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
SMILESCCCCC/C=C/C1=C(CO)C(=O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C19H24O6/c1-3-4-5-6-7-8-13-14(11-20)15(21)17-19(25-17,16(13)22)10-9-12(2)18(23)24/h7-9,17,20H,3-6,10-11H2,1-2H3,(H,23,24)/b8-7+,12-9+/t17-,19+/m1/s1
InChIKeyUJNVMSXVUCFBMB-SLHMXGKOSA-N
MW348.40 g/mol
LogP2.12
Rot. Bonds9

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

(E)-4-[(1R,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid (PubChem CID 139590833) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (E)-4-[(1R,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1R,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
PubChem CID139590833
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(E)-4-[(1R,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
SMILESCCCCC/C=C/C1=C(CO)C(=O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C19H24O6/c1-3-4-5-6-7-8-13-14(11-20)15(21)17-19(25-17,16(13)22)10-9-12(2)18(23)24/h7-9,17,20H,3-6,10-11H2,1-2H3,(H,23,24)/b8-7+,12-9+/t17-,19+/m1/s1
InChIKeyUJNVMSXVUCFBMB-SLHMXGKOSA-N
XLogP2.12
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[(1R,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid (CID 139590833) is (E)-4-[(1R,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[(1R,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[(1R,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid is CCCCC/C=C/C1=C(CO)C(=O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)C1=O.
What is the InChIKey of (E)-4-[(1R,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid?
The InChIKey is UJNVMSXVUCFBMB-SLHMXGKOSA-N. The full InChI is InChI=1S/C19H24O6/c1-3-4-5-6-7-8-13-14(11-20)15(21)17-19(25-17,16(13)22)10-9-12(2)18(23)24/h7-9,17,20H,3-6,10-11H2,1-2H3,(H,23,24)/b8-7+,12-9+/t17-,19+/m1/s1.
What are the key properties of (E)-4-[(1R,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid?
(E)-4-[(1R,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid has a molecular weight of 348.40 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1R,6S)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 139590833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).