(1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one

C28H32O3 — CID 177476472

IUPAC(1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one
SMILESO=C1/C2=C\c3ccccc3OCCCCCCCCOc3ccccc3/C=C\1CCC2
InChIInChI=1S/C28H32O3/c29-28-24-14-11-15-25(28)21-23-13-6-8-17-27(23)31-19-10-4-2-1-3-9-18-30-26-16-7-5-12-22(26)20-24/h5-8,12-13,16-17,20-21H,1-4,9-11,14-15,18-19H2/b24-20-,25-21-
InChIKeyQIIOGHOSIRCBCP-VQINFILPSA-N
MW416.56 g/mol
LogP7.02
Rot. Bonds

About (1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one

(1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one (PubChem CID 177476472) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is (1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one.

Molecular Properties

Compound Name(1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one
PubChem CID177476472
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name(1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one
SMILESO=C1/C2=C\c3ccccc3OCCCCCCCCOc3ccccc3/C=C\1CCC2
InChIInChI=1S/C28H32O3/c29-28-24-14-11-15-25(28)21-23-13-6-8-17-27(23)31-19-10-4-2-1-3-9-18-30-26-16-7-5-12-22(26)20-24/h5-8,12-13,16-17,20-21H,1-4,9-11,14-15,18-19H2/b24-20-,25-21-
InChIKeyQIIOGHOSIRCBCP-VQINFILPSA-N
XLogP7.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one with MolForge

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Related Compounds

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2-oxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
CID 72551303
2,3-dihydro-1-benzoxepine-4-sulfonyl chloride
CID 75480847
(3Z)-11,16-dioxatricyclo[15.4.0.05,10]henicosa-1(21),3,5,7,9,17,19-heptaen-2-one
CID 177420189
2,3-dihydro-1-benzoxepine-4-carbaldehyde
CID 18185267
2,7,16,21-tetraoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene-8,15-dione
CID 102529624
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
2-oxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 153343499
3,11-dioxabicyclo[11.4.0]heptadeca-1(17),13,15-triene-2,12-dione
CID 102529625
31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene
CID 10555508
6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene
CID 71614401

Frequently Asked Questions

What is the IUPAC name of (1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one?
The IUPAC name of (1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one (CID 177476472) is (1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one.
What is the SMILES notation for (1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one?
The canonical SMILES for (1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one is O=C1/C2=C\c3ccccc3OCCCCCCCCOc3ccccc3/C=C\1CCC2.
What is the InChIKey of (1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one?
The InChIKey is QIIOGHOSIRCBCP-VQINFILPSA-N. The full InChI is InChI=1S/C28H32O3/c29-28-24-14-11-15-25(28)21-23-13-6-8-17-27(23)31-19-10-4-2-1-3-9-18-30-26-16-7-5-12-22(26)20-24/h5-8,12-13,16-17,20-21H,1-4,9-11,14-15,18-19H2/b24-20-,25-21-.
What are the key properties of (1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one?
(1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one has a molecular weight of 416.56 g/mol, XLogP of 7.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one is sourced from PubChem (CID 177476472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).