2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate

C16H22O6 — CID 118122632

IUPAC2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate
SMILESO=COc1ccc2c(c1)OCCCOCCCOCCCO2
InChIInChI=1S/C16H22O6/c17-13-22-14-4-5-15-16(12-14)21-11-3-9-19-7-1-6-18-8-2-10-20-15/h4-5,12-13H,1-3,6-11H2
InChIKeyKXUWSEQAAIANTP-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.20
Rot. Bonds2

About 2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate

2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate (PubChem CID 118122632) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate.

Molecular Properties

Compound Name2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate
PubChem CID118122632
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate
SMILESO=COc1ccc2c(c1)OCCCOCCCOCCCO2
InChIInChI=1S/C16H22O6/c17-13-22-14-4-5-15-16(12-14)21-11-3-9-19-7-1-6-18-8-2-10-20-15/h4-5,12-13H,1-3,6-11H2
InChIKeyKXUWSEQAAIANTP-UHFFFAOYSA-N
XLogP2.20
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde
CID 118131778
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
2,6,9,12,15,19-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-amine
CID 14294022
2,5,8,11,14,18-hexaoxabicyclo[17.4.0]tricosa-1(23),19,21-triene
CID 22411101
7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine
CID 2776391
ethyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylprop-2-enoate
CID 70790086
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde
CID 115222892
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal
CID 82083070
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
CID 13401373
2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde
CID 82082379
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486

Frequently Asked Questions

What is the IUPAC name of 2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate?
The IUPAC name of 2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate (CID 118122632) is 2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate.
What is the SMILES notation for 2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate?
The canonical SMILES for 2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate is O=COc1ccc2c(c1)OCCCOCCCOCCCO2.
What is the InChIKey of 2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate?
The InChIKey is KXUWSEQAAIANTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c17-13-22-14-4-5-15-16(12-14)21-11-3-9-19-7-1-6-18-8-2-10-20-15/h4-5,12-13H,1-3,6-11H2.
What are the key properties of 2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate?
2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate has a molecular weight of 310.35 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,10,14-tetraoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl formate is sourced from PubChem (CID 118122632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).