7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one

C14H16O5 — CID 102242675

IUPAC7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one
SMILESC=C1COCCOc2ccccc2OCCOC1=O
InChIInChI=1S/C14H16O5/c1-11-10-16-6-7-17-12-4-2-3-5-13(12)18-8-9-19-14(11)15/h2-5H,1,6-10H2
InChIKeyZZZXEKMLXHYOKC-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.57
Rot. Bonds

About 7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one

7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one (PubChem CID 102242675) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one.

Molecular Properties

Compound Name7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one
PubChem CID102242675
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one
SMILESC=C1COCCOc2ccccc2OCCOC1=O
InChIInChI=1S/C14H16O5/c1-11-10-16-6-7-17-12-4-2-3-5-13(12)18-8-9-19-14(11)15/h2-5H,1,6-10H2
InChIKeyZZZXEKMLXHYOKC-UHFFFAOYSA-N
XLogP1.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one with MolForge

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Related Compounds

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
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
2,5,8,11,14,18-hexaoxabicyclo[17.4.0]tricosa-1(23),19,21-triene
CID 22411101
molecular iodine;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 139040495
8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one
CID 101129066
3,10,13,16,19,26-hexaoxatetracyclo[26.2.2.04,9.020,25]dotriaconta-1(31),4,6,8,20,22,24,28(32),29-nonaene
CID 139077426
2,9,16,19,22,25,28,31-octaoxatetracyclo[30.4.0.03,8.010,15]hexatriaconta-1(36),3,5,7,10,12,14,32,34-nonaene
CID 19391907
3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione
CID 102050725

Frequently Asked Questions

What is the IUPAC name of 7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one?
The IUPAC name of 7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one (CID 102242675) is 7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one.
What is the SMILES notation for 7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one?
The canonical SMILES for 7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one is C=C1COCCOc2ccccc2OCCOC1=O.
What is the InChIKey of 7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one?
The InChIKey is ZZZXEKMLXHYOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-11-10-16-6-7-17-12-4-2-3-5-13(12)18-8-9-19-14(11)15/h2-5H,1,6-10H2.
What are the key properties of 7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one?
7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one has a molecular weight of 264.28 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one is sourced from PubChem (CID 102242675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).