4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene

C12H14O4 — CID 176853354

IUPAC4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene
SMILESc1c2c(cc3c1COCCO3)OCCOC2
InChIInChI=1S/C12H14O4/c1-3-15-11-6-12-10(5-9(11)7-13-1)8-14-2-4-16-12/h5-6H,1-4,7-8H2
InChIKeyYWNNKMRELFMBMW-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.50
Rot. Bonds

About 4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene

4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene (PubChem CID 176853354) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene.

Molecular Properties

Compound Name4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene
PubChem CID176853354
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene
SMILESc1c2c(cc3c1COCCO3)OCCOC2
InChIInChI=1S/C12H14O4/c1-3-15-11-6-12-10(5-9(11)7-13-1)8-14-2-4-16-12/h5-6H,1-4,7-8H2
InChIKeyYWNNKMRELFMBMW-UHFFFAOYSA-N
XLogP1.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 176853377
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2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene
CID 102216717
2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-hexadecaoxaheptacyclo[39.23.2.29,29.045,66.061,65.013,68.033,67]octahexaconta-1(64),9,11,13(68),29(67),30,32,41,43,45(66),61(65),62-dodecaene
CID 10328519
1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine
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6,7-dichloro-4H-1,3-benzodioxine
CID 90695645
5,8,15,18,25,28-hexaoxaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),10,12,14(19),20,22,24(29)-nonaene
CID 20661294
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562

Frequently Asked Questions

What is the IUPAC name of 4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene?
The IUPAC name of 4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene (CID 176853354) is 4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene.
What is the SMILES notation for 4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene?
The canonical SMILES for 4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene is c1c2c(cc3c1COCCO3)OCCOC2.
What is the InChIKey of 4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene?
The InChIKey is YWNNKMRELFMBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-15-11-6-12-10(5-9(11)7-13-1)8-14-2-4-16-12/h5-6H,1-4,7-8H2.
What are the key properties of 4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene?
4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene has a molecular weight of 222.24 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,13,16-tetraoxatricyclo[9.5.0.03,9]hexadeca-1(11),2,9-triene is sourced from PubChem (CID 176853354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).