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

C21H20O5 — CID 138756517

IUPAC(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(phenoxymethyl)oxan-2-one
SMILESCO/C(O)=C1\C(=O)OC(COc2ccccc2)CC1=Cc1ccccc1
InChIInChI=1S/C21H20O5/c1-24-20(22)19-16(12-15-8-4-2-5-9-15)13-18(26-21(19)23)14-25-17-10-6-3-7-11-17/h2-12,18,22H,13-14H2,1H3/b16-12?,20-19-
InChIKeyXOWSSZYFAQQHTD-YLAOECNLSA-N
MW352.39 g/mol
LogP3.88
Rot. Bonds5

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

(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(phenoxymethyl)oxan-2-one (PubChem CID 138756517) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(phenoxymethyl)oxan-2-one.

Molecular Properties

Compound Name(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(phenoxymethyl)oxan-2-one
PubChem CID138756517
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(phenoxymethyl)oxan-2-one
SMILESCO/C(O)=C1\C(=O)OC(COc2ccccc2)CC1=Cc1ccccc1
InChIInChI=1S/C21H20O5/c1-24-20(22)19-16(12-15-8-4-2-5-9-15)13-18(26-21(19)23)14-25-17-10-6-3-7-11-17/h2-12,18,22H,13-14H2,1H3/b16-12?,20-19-
InChIKeyXOWSSZYFAQQHTD-YLAOECNLSA-N
XLogP3.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.88
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-(phenoxymethyl)oxan-2-one?
The IUPAC name of (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(phenoxymethyl)oxan-2-one (CID 138756517) is (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(phenoxymethyl)oxan-2-one.
What is the SMILES notation for (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(phenoxymethyl)oxan-2-one?
The canonical SMILES for (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(phenoxymethyl)oxan-2-one is CO/C(O)=C1\C(=O)OC(COc2ccccc2)CC1=Cc1ccccc1.
What is the InChIKey of (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(phenoxymethyl)oxan-2-one?
The InChIKey is XOWSSZYFAQQHTD-YLAOECNLSA-N. The full InChI is InChI=1S/C21H20O5/c1-24-20(22)19-16(12-15-8-4-2-5-9-15)13-18(26-21(19)23)14-25-17-10-6-3-7-11-17/h2-12,18,22H,13-14H2,1H3/b16-12?,20-19-.
What are the key properties of (3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(phenoxymethyl)oxan-2-one?
(3Z)-4-benzylidene-3-[hydroxy(methoxy)methylidene]-6-(phenoxymethyl)oxan-2-one has a molecular weight of 352.39 g/mol, XLogP of 3.88, 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-(phenoxymethyl)oxan-2-one is sourced from PubChem (CID 138756517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).