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

C19H28O6 — CID 25207982

IUPAC(E)-4-[(1R,5R,6R)-3-heptyl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
SMILESCCCCCCCC1=C(CO)[C@@H](O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C19H28O6/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/h9,15,17,20-21H,3-8,10-11H2,1-2H3,(H,23,24)/b12-9+/t15-,17-,19+/m1/s1
InChIKeyMNHSQSKPLNKVHR-KVIFHKNKSA-N
MW352.43 g/mol
LogP2.14
Rot. Bonds10

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

(E)-4-[(1R,5R,6R)-3-heptyl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid (PubChem CID 25207982) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is (E)-4-[(1R,5R,6R)-3-heptyl-5-hydroxy-4-(hydroxymethyl)-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)-3-heptyl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
PubChem CID25207982
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name(E)-4-[(1R,5R,6R)-3-heptyl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
SMILESCCCCCCCC1=C(CO)[C@@H](O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)C1=O
InChIInChI=1S/C19H28O6/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/h9,15,17,20-21H,3-8,10-11H2,1-2H3,(H,23,24)/b12-9+/t15-,17-,19+/m1/s1
InChIKeyMNHSQSKPLNKVHR-KVIFHKNKSA-N
XLogP2.14
TPSA107.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.14
H-Bond Donors ≤ 53
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,5R,6R)-3-heptyl-5-hydroxy-4-(hydroxymethyl)-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)-3-heptyl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid (CID 25207982) is (E)-4-[(1R,5R,6R)-3-heptyl-5-hydroxy-4-(hydroxymethyl)-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)-3-heptyl-5-hydroxy-4-(hydroxymethyl)-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)-3-heptyl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid is CCCCCCCC1=C(CO)[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)-3-heptyl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid?
The InChIKey is MNHSQSKPLNKVHR-KVIFHKNKSA-N. The full InChI is InChI=1S/C19H28O6/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/h9,15,17,20-21H,3-8,10-11H2,1-2H3,(H,23,24)/b12-9+/t15-,17-,19+/m1/s1.
What are the key properties of (E)-4-[(1R,5R,6R)-3-heptyl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid?
(E)-4-[(1R,5R,6R)-3-heptyl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid has a molecular weight of 352.43 g/mol, XLogP of 2.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1R,5R,6R)-3-heptyl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 25207982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).