(3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one

C12H12O3 — CID 134855366

IUPAC(3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one
SMILESC[C@@H]1COC(=O)/C(=C/c2ccccc2)O1
InChIInChI=1S/C12H12O3/c1-9-8-14-12(13)11(15-9)7-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3/b11-7-/t9-/m1/s1
InChIKeyUKGCZIRBHYRMEL-MDXIRLPMSA-N
MW204.23 g/mol
LogP1.99
Rot. Bonds1

About (3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one

(3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one (PubChem CID 134855366) has the molecular formula C12H12O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is (3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one.

Molecular Properties

Compound Name(3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one
PubChem CID134855366
Molecular FormulaC12H12O3
Molecular Weight204.23 g/mol
Exact Mass204.08
IUPAC Name(3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one
SMILESC[C@@H]1COC(=O)/C(=C/c2ccccc2)O1
InChIInChI=1S/C12H12O3/c1-9-8-14-12(13)11(15-9)7-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3/b11-7-/t9-/m1/s1
InChIKeyUKGCZIRBHYRMEL-MDXIRLPMSA-N
XLogP1.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-methyl-1,4-dioxane-2,3-dione
CID 10329318
azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 172781607
4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one
CID 175599646
(3R,4Z)-4-benzylidene-3-methylisochromen-1-one
CID 102435181
(4Z)-4-benzylidene-3-methylisochromen-1-one
CID 101269564
4-methyl-1,3-dioxolan-2-one;phthalic acid
CID 160550457
3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one
CID 135057032
(3R,3aR,5Z)-5-benzylidene-3-hydroxy-7-phenyl-3,3a-dihydro-2H-furo[3,2-b]pyran-6-one
CID 132599077
(2R,4E)-4-benzylidene-2-methyl-1,3-oxazolidin-5-one
CID 92857038
(6E)-6-benzylidene-3-methyloxan-2-one
CID 139265388
3-benzylidene-4-methyloxolane
CID 11725420
cis-(2E,3S,4R)-2-benzylidene-3,4-dimethylcyclobutan-1-one
CID 134860997

Frequently Asked Questions

What is the IUPAC name of (3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one?
The IUPAC name of (3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one (CID 134855366) is (3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one.
What is the SMILES notation for (3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one?
The canonical SMILES for (3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one is C[C@@H]1COC(=O)/C(=C/c2ccccc2)O1.
What is the InChIKey of (3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one?
The InChIKey is UKGCZIRBHYRMEL-MDXIRLPMSA-N. The full InChI is InChI=1S/C12H12O3/c1-9-8-14-12(13)11(15-9)7-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3/b11-7-/t9-/m1/s1.
What are the key properties of (3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one?
(3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one has a molecular weight of 204.23 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one is sourced from PubChem (CID 134855366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).