14,16,18-trioxatetracyclo[29.7.1.02,30.035,39]nonatriaconta-1(38),2(30),31,33,35(39),36-hexaene-15,17-dione

C36H50O5 — CID 137441145

IUPAC14,16,18-trioxatetracyclo[29.7.1.02,30.035,39]nonatriaconta-1(38),2(30),31,33,35(39),36-hexaene-15,17-dione
SMILESO=C1OCCCCCCCCCCCC2=C(CCCCCCCCCCCOC(=O)O1)c1cccc3cccc2c13
InChIInChI=1S/C36H50O5/c37-35-39-27-17-13-9-5-1-3-7-11-15-23-30-31(33-26-20-22-29-21-19-25-32(30)34(29)33)24-16-12-8-4-2-6-10-14-18-28-40-36(38)41-35/h19-22,25-26H,1-18,23-24,27-28H2
InChIKeyMLYCUGDBYQGJLV-UHFFFAOYSA-N
MW562.79 g/mol
LogP11.17
Rot. Bonds

About 14,16,18-trioxatetracyclo[29.7.1.02,30.035,39]nonatriaconta-1(38),2(30),31,33,35(39),36-hexaene-15,17-dione

14,16,18-trioxatetracyclo[29.7.1.02,30.035,39]nonatriaconta-1(38),2(30),31,33,35(39),36-hexaene-15,17-dione (PubChem CID 137441145) has the molecular formula C36H50O5 and a molecular weight of 562.79 g/mol. Its IUPAC name is 14,16,18-trioxatetracyclo[29.7.1.02,30.035,39]nonatriaconta-1(38),2(30),31,33,35(39),36-hexaene-15,17-dione.

Molecular Properties

Compound Name14,16,18-trioxatetracyclo[29.7.1.02,30.035,39]nonatriaconta-1(38),2(30),31,33,35(39),36-hexaene-15,17-dione
PubChem CID137441145
Molecular FormulaC36H50O5
Molecular Weight562.79 g/mol
Exact Mass562.37
IUPAC Name14,16,18-trioxatetracyclo[29.7.1.02,30.035,39]nonatriaconta-1(38),2(30),31,33,35(39),36-hexaene-15,17-dione
SMILESO=C1OCCCCCCCCCCCC2=C(CCCCCCCCCCCOC(=O)O1)c1cccc3cccc2c13
InChIInChI=1S/C36H50O5/c37-35-39-27-17-13-9-5-1-3-7-11-15-23-30-31(33-26-20-22-29-21-19-25-32(30)34(29)33)24-16-12-8-4-2-6-10-14-18-28-40-36(38)41-35/h19-22,25-26H,1-18,23-24,27-28H2
InChIKeyMLYCUGDBYQGJLV-UHFFFAOYSA-N
XLogP11.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14,16,18-trioxatetracyclo[29.7.1.02,30.035,39]nonatriaconta-1(38),2(30),31,33,35(39),36-hexaene-15,17-dione?
The IUPAC name of 14,16,18-trioxatetracyclo[29.7.1.02,30.035,39]nonatriaconta-1(38),2(30),31,33,35(39),36-hexaene-15,17-dione (CID 137441145) is 14,16,18-trioxatetracyclo[29.7.1.02,30.035,39]nonatriaconta-1(38),2(30),31,33,35(39),36-hexaene-15,17-dione.
What is the SMILES notation for 14,16,18-trioxatetracyclo[29.7.1.02,30.035,39]nonatriaconta-1(38),2(30),31,33,35(39),36-hexaene-15,17-dione?
The canonical SMILES for 14,16,18-trioxatetracyclo[29.7.1.02,30.035,39]nonatriaconta-1(38),2(30),31,33,35(39),36-hexaene-15,17-dione is O=C1OCCCCCCCCCCCC2=C(CCCCCCCCCCCOC(=O)O1)c1cccc3cccc2c13.
What is the InChIKey of 14,16,18-trioxatetracyclo[29.7.1.02,30.035,39]nonatriaconta-1(38),2(30),31,33,35(39),36-hexaene-15,17-dione?
The InChIKey is MLYCUGDBYQGJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O5/c37-35-39-27-17-13-9-5-1-3-7-11-15-23-30-31(33-26-20-22-29-21-19-25-32(30)34(29)33)24-16-12-8-4-2-6-10-14-18-28-40-36(38)41-35/h19-22,25-26H,1-18,23-24,27-28H2.
What are the key properties of 14,16,18-trioxatetracyclo[29.7.1.02,30.035,39]nonatriaconta-1(38),2(30),31,33,35(39),36-hexaene-15,17-dione?
14,16,18-trioxatetracyclo[29.7.1.02,30.035,39]nonatriaconta-1(38),2(30),31,33,35(39),36-hexaene-15,17-dione has a molecular weight of 562.79 g/mol, XLogP of 11.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16,18-trioxatetracyclo[29.7.1.02,30.035,39]nonatriaconta-1(38),2(30),31,33,35(39),36-hexaene-15,17-dione is sourced from PubChem (CID 137441145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).