1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate

C28H36O8 — CID 134140436

IUPAC1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate
SMILESCC1(C(=O)OCC2COCCOCCOCCOCCOCCO2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H36O8/c1-28(25-8-4-2-6-23(25)24-7-3-5-9-26(24)28)27(29)36-21-22-20-34-17-16-32-13-12-30-10-11-31-14-15-33-18-19-35-22/h2-9,22H,10-21H2,1H3
InChIKeyWICXPOBSGRDWDU-UHFFFAOYSA-N
MW500.59 g/mol
LogP3.00
Rot. Bonds3

About 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate

1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate (PubChem CID 134140436) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate.

Molecular Properties

Compound Name1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate
PubChem CID134140436
Molecular FormulaC28H36O8
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Name1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate
SMILESCC1(C(=O)OCC2COCCOCCOCCOCCOCCO2)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H36O8/c1-28(25-8-4-2-6-23(25)24-7-3-5-9-26(24)28)27(29)36-21-22-20-34-17-16-32-13-12-30-10-11-31-14-15-33-18-19-35-22/h2-9,22H,10-21H2,1H3
InChIKeyWICXPOBSGRDWDU-UHFFFAOYSA-N
XLogP3.00
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate?
The IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate (CID 134140436) is 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate.
What is the SMILES notation for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate?
The canonical SMILES for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate is CC1(C(=O)OCC2COCCOCCOCCOCCOCCO2)c2ccccc2-c2ccccc21.
What is the InChIKey of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate?
The InChIKey is WICXPOBSGRDWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O8/c1-28(25-8-4-2-6-23(25)24-7-3-5-9-26(24)28)27(29)36-21-22-20-34-17-16-32-13-12-30-10-11-31-14-15-33-18-19-35-22/h2-9,22H,10-21H2,1H3.
What are the key properties of 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate?
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate has a molecular weight of 500.59 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl 9-methylfluorene-9-carboxylate is sourced from PubChem (CID 134140436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).