2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid

C23H28O9 — CID 12883219

IUPAC2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid
SMILESO=C(O)COC1COc2ccccc2OCCOCCOCCOc2ccccc2OC1
InChIInChI=1S/C23H28O9/c24-23(25)17-30-18-15-31-21-7-3-1-5-19(21)28-13-11-26-9-10-27-12-14-29-20-6-2-4-8-22(20)32-16-18/h1-8,18H,9-17H2,(H,24,25)
InChIKeyVUSJWLNVGJNTMN-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.42
Rot. Bonds3

About 2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid

2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid (PubChem CID 12883219) has the molecular formula C23H28O9 and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid.

Molecular Properties

Compound Name2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid
PubChem CID12883219
Molecular FormulaC23H28O9
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid
SMILESO=C(O)COC1COc2ccccc2OCCOCCOCCOc2ccccc2OC1
InChIInChI=1S/C23H28O9/c24-23(25)17-30-18-15-31-21-7-3-1-5-19(21)28-13-11-26-9-10-27-12-14-29-20-6-2-4-8-22(20)32-16-18/h1-8,18H,9-17H2,(H,24,25)
InChIKeyVUSJWLNVGJNTMN-UHFFFAOYSA-N
XLogP2.42
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid with MolForge

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Related Compounds

3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)propanoic acid
CID 10597224
3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine
CID 10573229
2-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)octanoic acid
CID 12883222
4-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)butanenitrile
CID 10835544
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-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid
CID 14747268
carbamic acid;2,3-dihydro-1,4-benzodioxine
CID 67613608
7-phenyl-2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(17),13,15-triene
CID 15163004

Frequently Asked Questions

What is the IUPAC name of 2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid?
The IUPAC name of 2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid (CID 12883219) is 2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid.
What is the SMILES notation for 2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid?
The canonical SMILES for 2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid is O=C(O)COC1COc2ccccc2OCCOCCOCCOc2ccccc2OC1.
What is the InChIKey of 2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid?
The InChIKey is VUSJWLNVGJNTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O9/c24-23(25)17-30-18-15-31-21-7-3-1-5-19(21)28-13-11-26-9-10-27-12-14-29-20-6-2-4-8-22(20)32-16-18/h1-8,18H,9-17H2,(H,24,25).
What are the key properties of 2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid?
2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid has a molecular weight of 448.47 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yloxy)acetic acid is sourced from PubChem (CID 12883219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).