(4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]

C14H16O4 — CID 163862867

IUPAC(4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]
SMILESC/C=C1\CCOC2(OCc3ccccc3CO2)O1
InChIInChI=1S/C14H16O4/c1-2-13-7-8-15-14(18-13)16-9-11-5-3-4-6-12(11)10-17-14/h2-6H,7-10H2,1H3/b13-2+
InChIKeyPEBTXJJTBLDDQH-XNJYKOPJSA-N
MW248.28 g/mol
LogP2.69
Rot. Bonds

About (4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]

(4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine] (PubChem CID 163862867) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine].

Molecular Properties

Compound Name(4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]
PubChem CID163862867
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]
SMILESC/C=C1\CCOC2(OCc3ccccc3CO2)O1
InChIInChI=1S/C14H16O4/c1-2-13-7-8-15-14(18-13)16-9-11-5-3-4-6-12(11)10-17-14/h2-6H,7-10H2,1H3/b13-2+
InChIKeyPEBTXJJTBLDDQH-XNJYKOPJSA-N
XLogP2.69
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine] with MolForge

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Related Compounds

4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]
CID 163464661
(2E)-2-ethylidene-3,4-dihydrochromene
CID 145341121
3',4'-dimethylspiro[1,4-dihydroisochromene-3,5'-2H-furan]
CID 134986595
spiro[1,5-dihydro-2,4-benzodioxepine-3,1'-cyclohexane]
CID 10560784
3,4-dihydro-1H-isochromene;ethane;methanamine
CID 142279347
3,6,9,18,21,24-hexaoxatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene
CID 13012462
1-propan-2-yl-3,4-dihydroisochromene-1-carbaldehyde
CID 12781280
trimethyl-(1-methyl-3H-2-benzofuran-1-yl)silane
CID 11267868
trimethyl-[(1S)-1-methyl-3H-2-benzofuran-1-yl]silane
CID 101240367
trimethyl-[(1R)-1-methyl-3H-2-benzofuran-1-yl]silane
CID 12997112
(3Z)-3-benzylidene-2,2-dimethyloxolane
CID 177435571
N-[(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)methylidene]thiohydroxylamine
CID 163542578

Frequently Asked Questions

What is the IUPAC name of (4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]?
The IUPAC name of (4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine] (CID 163862867) is (4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine].
What is the SMILES notation for (4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]?
The canonical SMILES for (4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine] is C/C=C1\CCOC2(OCc3ccccc3CO2)O1.
What is the InChIKey of (4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]?
The InChIKey is PEBTXJJTBLDDQH-XNJYKOPJSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-13-7-8-15-14(18-13)16-9-11-5-3-4-6-12(11)10-17-14/h2-6H,7-10H2,1H3/b13-2+.
What are the key properties of (4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]?
(4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine] has a molecular weight of 248.28 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine] is sourced from PubChem (CID 163862867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).