(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one

C18H22O5 — CID 138756452

IUPAC(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one
SMILESCO/C(O)=C1\C(=O)OC(COC(C)C)CC1=Cc1ccccc1
InChIInChI=1S/C18H22O5/c1-12(2)22-11-15-10-14(9-13-7-5-4-6-8-13)16(17(19)21-3)18(20)23-15/h4-9,12,15,19H,10-11H2,1-3H3/b14-9?,17-16-
InChIKeyJCCLENUZYIKKGG-VNNSIXGYSA-N
MW318.37 g/mol
LogP3.23
Rot. Bonds5

About (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one

(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one (PubChem CID 138756452) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one.

Molecular Properties

Compound Name(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one
PubChem CID138756452
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one
SMILESCO/C(O)=C1\C(=O)OC(COC(C)C)CC1=Cc1ccccc1
InChIInChI=1S/C18H22O5/c1-12(2)22-11-15-10-14(9-13-7-5-4-6-8-13)16(17(19)21-3)18(20)23-15/h4-9,12,15,19H,10-11H2,1-3H3/b14-9?,17-16-
InChIKeyJCCLENUZYIKKGG-VNNSIXGYSA-N
XLogP3.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one?
The IUPAC name of (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one (CID 138756452) is (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one.
What is the SMILES notation for (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one?
The canonical SMILES for (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one is CO/C(O)=C1\C(=O)OC(COC(C)C)CC1=Cc1ccccc1.
What is the InChIKey of (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one?
The InChIKey is JCCLENUZYIKKGG-VNNSIXGYSA-N. The full InChI is InChI=1S/C18H22O5/c1-12(2)22-11-15-10-14(9-13-7-5-4-6-8-13)16(17(19)21-3)18(20)23-15/h4-9,12,15,19H,10-11H2,1-3H3/b14-9?,17-16-.
What are the key properties of (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one?
(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one has a molecular weight of 318.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(propan-2-yloxymethyl)oxan-2-one is sourced from PubChem (CID 138756452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).