13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene

C19H22O4 — CID 10087254

IUPAC13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene
SMILES[2H]C1([2H])OCCOc2ccccc2Cc2ccccc2OCCOC1([2H])[2H]
InChIInChI=1S/C19H22O4/c1-3-7-18-16(5-1)15-17-6-2-4-8-19(17)23-14-12-21-10-9-20-11-13-22-18/h1-8H,9-15H2/i9D2,10D2
InChIKeyZEIAJHSIPKDAOG-YQUBHJMPSA-N
MW318.41 g/mol
LogP3.08
Rot. Bonds

About 13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene

13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene (PubChem CID 10087254) has the molecular formula C19H22O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene.

Molecular Properties

Compound Name13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene
PubChem CID10087254
Molecular FormulaC19H22O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene
SMILES[2H]C1([2H])OCCOc2ccccc2Cc2ccccc2OCCOC1([2H])[2H]
InChIInChI=1S/C19H22O4/c1-3-7-18-16(5-1)15-17-6-2-4-8-19(17)23-14-12-21-10-9-20-11-13-22-18/h1-8H,9-15H2/i9D2,10D2
InChIKeyZEIAJHSIPKDAOG-YQUBHJMPSA-N
XLogP3.08
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene
CID 20671322
butane-1,4-diol;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;9,10-dihydroanthracene;9,12-dioxatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaene
CID 91353851
3,6,9,16,19,22,36,39,42,45,48-undecaoxaoctacyclo[32.25.1.124,50.02,56.010,15.023,28.030,35.049,54]henhexaconta-1(59),2(56),10,12,14,23,25,27,30,32,34,49(54),50,52,57-pentadecaene
CID 132552412
3,6,9,16,19,22,36,39,42,45,48,51,54-tridecaoxaoctacyclo[32.31.1.124,56.02,62.010,15.023,28.030,35.055,60]heptahexaconta-1(65),2(62),10,12,14,23,25,27,30,32,34,55(60),56,58,63-pentadecaene
CID 132552414
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925
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
2,5,8,11,14,21,24,27,30,33-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
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
CID 13401373
(13E)-2,5-dioxatricyclo[14.4.0.06,11]icosa-1(20),6,8,10,13,16,18-heptaene
CID 15416999
2,5,8,11,14,18-hexaoxabicyclo[17.4.0]tricosa-1(23),19,21-triene
CID 22411101

Frequently Asked Questions

What is the IUPAC name of 13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene?
The IUPAC name of 13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene (CID 10087254) is 13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene.
What is the SMILES notation for 13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene?
The canonical SMILES for 13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene is [2H]C1([2H])OCCOc2ccccc2Cc2ccccc2OCCOC1([2H])[2H].
What is the InChIKey of 13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene?
The InChIKey is ZEIAJHSIPKDAOG-YQUBHJMPSA-N. The full InChI is InChI=1S/C19H22O4/c1-3-7-18-16(5-1)15-17-6-2-4-8-19(17)23-14-12-21-10-9-20-11-13-22-18/h1-8H,9-15H2/i9D2,10D2.
What are the key properties of 13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene?
13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene has a molecular weight of 318.41 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13,14,14-tetradeuterio-9,12,15,18-tetraoxatricyclo[17.4.0.03,8]tricosa-1(23),3,5,7,19,21-hexaene is sourced from PubChem (CID 10087254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).