8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one

C16H20O5 — CID 101129066

IUPAC8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one
SMILESC=C1OCCOCCc2ccccc2OCCOCC1=O
InChIInChI=1S/C16H20O5/c1-13-15(17)12-19-9-11-21-16-5-3-2-4-14(16)6-7-18-8-10-20-13/h2-5H,1,6-12H2
InChIKeyVKXDQWXNZYVZPJ-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.75
Rot. Bonds

About 8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one

8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one (PubChem CID 101129066) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one.

Molecular Properties

Compound Name8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one
PubChem CID101129066
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one
SMILESC=C1OCCOCCc2ccccc2OCCOCC1=O
InChIInChI=1S/C16H20O5/c1-13-15(17)12-19-9-11-21-16-5-3-2-4-14(16)6-7-18-8-10-20-13/h2-5H,1,6-12H2
InChIKeyVKXDQWXNZYVZPJ-UHFFFAOYSA-N
XLogP1.75
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one with MolForge

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Related Compounds

7-methylidene-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one
CID 102242675
2,3-dihydro-1-benzofuran;ethane
CID 54441538
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
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,11,14,21,24,27,30,33-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-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 139075381
3,4-dihydro-2H-chromene;formaldehyde
CID 142487263
bromomethane;2,3-dihydro-1-benzofuran
CID 69259048
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
2,5,8,15,18,21,24,27,34,37,40,47,50,53,56,59-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
3-methylidene-5,6-dihydro-4H-1-benzoxocine
CID 10631068

Frequently Asked Questions

What is the IUPAC name of 8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one?
The IUPAC name of 8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one (CID 101129066) is 8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one.
What is the SMILES notation for 8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one?
The canonical SMILES for 8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one is C=C1OCCOCCc2ccccc2OCCOCC1=O.
What is the InChIKey of 8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one?
The InChIKey is VKXDQWXNZYVZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-13-15(17)12-19-9-11-21-16-5-3-2-4-14(16)6-7-18-8-10-20-13/h2-5H,1,6-12H2.
What are the key properties of 8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one?
8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one has a molecular weight of 292.33 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylidene-2,5,9,12-tetraoxabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-one is sourced from PubChem (CID 101129066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).