4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]

C14H18O4 — CID 163464661

IUPAC4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]
SMILESCC1(C)CCOC2(OCc3ccccc3CO2)O1
InChIInChI=1S/C14H18O4/c1-13(2)7-8-15-14(18-13)16-9-11-5-3-4-6-12(11)10-17-14/h3-6H,7-10H2,1-2H3
InChIKeyBRMRFSFKZUAXJC-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.56
Rot. Bonds

About 4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]

4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine] (PubChem CID 163464661) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine].

Molecular Properties

Compound Name4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]
PubChem CID163464661
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]
SMILESCC1(C)CCOC2(OCc3ccccc3CO2)O1
InChIInChI=1S/C14H18O4/c1-13(2)7-8-15-14(18-13)16-9-11-5-3-4-6-12(11)10-17-14/h3-6H,7-10H2,1-2H3
InChIKeyBRMRFSFKZUAXJC-UHFFFAOYSA-N
XLogP2.56
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine] with MolForge

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Related Compounds

(4E)-4-ethylidenespiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]
CID 163862867
spiro[1,5-dihydro-2,4-benzodioxepine-3,1'-cyclohexane]
CID 10560784
3',4'-dimethylspiro[1,4-dihydroisochromene-3,5'-2H-furan]
CID 134986595
trimethyl-(1-methyl-3H-2-benzofuran-1-yl)silane
CID 11267868
2,2-dimethyl-7,16-dioxatetracyclo[15.2.2.23,6.09,14]tricosa-1(19),3(23),4,6(22),9,11,13,17,20-nonaene
CID 90716071
trimethyl-[(1R)-1-methyl-3H-2-benzofuran-1-yl]silane
CID 12997112
trimethyl-[(1S)-1-methyl-3H-2-benzofuran-1-yl]silane
CID 101240367
spiro[1,2-dihydroindene-3,2'-oxetane]
CID 84618292
3,6,9,18,21,24-hexaoxatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene
CID 13012462
2,2-dimethyloxirane;naphthalene
CID 175358693
(4R)-2,2-dimethyl-4-phenyloxan-4-amine
CID 129406245
7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine
CID 167037500

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]?
The IUPAC name of 4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine] (CID 163464661) is 4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine].
What is the SMILES notation for 4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]?
The canonical SMILES for 4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine] is CC1(C)CCOC2(OCc3ccccc3CO2)O1.
What is the InChIKey of 4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]?
The InChIKey is BRMRFSFKZUAXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-13(2)7-8-15-14(18-13)16-9-11-5-3-4-6-12(11)10-17-14/h3-6H,7-10H2,1-2H3.
What are the key properties of 4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]?
4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine] has a molecular weight of 250.29 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine] is sourced from PubChem (CID 163464661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).