(2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene

C28H36O6 — CID 14225605

IUPAC(2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene
SMILESc1ccc2c(c1)C1c3ccccc3C2[C@@H]2COCCOCCOCCOCCOCCOC[C@@H]12
InChIInChI=1S/C28H36O6/c1-2-6-22-21(5-1)27-23-7-3-4-8-24(23)28(22)26-20-34-18-16-32-14-12-30-10-9-29-11-13-31-15-17-33-19-25(26)27/h1-8,25-28H,9-20H2/t25-,26-,27?,28?/m1/s1
InChIKeyRZVITDGKKXIFLB-XPALAHHGSA-N
MW468.59 g/mol
LogP3.62
Rot. Bonds

About (2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene

(2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene (PubChem CID 14225605) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is (2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene.

Molecular Properties

Compound Name(2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene
PubChem CID14225605
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name(2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene
SMILESc1ccc2c(c1)C1c3ccccc3C2[C@@H]2COCCOCCOCCOCCOCCOC[C@@H]12
InChIInChI=1S/C28H36O6/c1-2-6-22-21(5-1)27-23-7-3-4-8-24(23)28(22)26-20-34-18-16-32-14-12-30-10-9-29-11-13-31-15-17-33-19-25(26)27/h1-8,25-28H,9-20H2/t25-,26-,27?,28?/m1/s1
InChIKeyRZVITDGKKXIFLB-XPALAHHGSA-N
XLogP3.62
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene?
The IUPAC name of (2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene (CID 14225605) is (2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene.
What is the SMILES notation for (2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene?
The canonical SMILES for (2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene is c1ccc2c(c1)C1c3ccccc3C2[C@@H]2COCCOCCOCCOCCOCCOC[C@@H]12.
What is the InChIKey of (2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene?
The InChIKey is RZVITDGKKXIFLB-XPALAHHGSA-N. The full InChI is InChI=1S/C28H36O6/c1-2-6-22-21(5-1)27-23-7-3-4-8-24(23)28(22)26-20-34-18-16-32-14-12-30-10-9-29-11-13-31-15-17-33-19-25(26)27/h1-8,25-28H,9-20H2/t25-,26-,27?,28?/m1/s1.
What are the key properties of (2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene?
(2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene has a molecular weight of 468.59 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene is sourced from PubChem (CID 14225605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).