6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide

C20H26O12P2 — CID 4176877

IUPAC6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide
SMILESO=P1(O)OCCOc2ccccc2OCCOP(=O)(O)OCCOc2ccccc2OCCO1
InChIInChI=1S/C20H26O12P2/c21-33(22)29-13-9-25-17-5-1-2-6-18(17)26-10-14-30-34(23,24)32-16-12-28-20-8-4-3-7-19(20)27-11-15-31-33/h1-8H,9-16H2,(H,21,22)(H,23,24)
InChIKeyGPTRBFOMEQPFNJ-UHFFFAOYSA-N
MW520.36 g/mol
LogP3.18
Rot. Bonds

About 6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide

6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide (PubChem CID 4176877) has the molecular formula C20H26O12P2 and a molecular weight of 520.36 g/mol. Its IUPAC name is 6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide.

Molecular Properties

Compound Name6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide
PubChem CID4176877
Molecular FormulaC20H26O12P2
Molecular Weight520.36 g/mol
Exact Mass520.09
IUPAC Name6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide
SMILESO=P1(O)OCCOc2ccccc2OCCOP(=O)(O)OCCOc2ccccc2OCCO1
InChIInChI=1S/C20H26O12P2/c21-33(22)29-13-9-25-17-5-1-2-6-18(17)26-10-14-30-34(23,24)32-16-12-28-20-8-4-3-7-19(20)27-11-15-31-33/h1-8H,9-16H2,(H,21,22)(H,23,24)
InChIKeyGPTRBFOMEQPFNJ-UHFFFAOYSA-N
XLogP3.18
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide?
The IUPAC name of 6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide (CID 4176877) is 6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide.
What is the SMILES notation for 6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide?
The canonical SMILES for 6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide is O=P1(O)OCCOc2ccccc2OCCOP(=O)(O)OCCOc2ccccc2OCCO1.
What is the InChIKey of 6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide?
The InChIKey is GPTRBFOMEQPFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O12P2/c21-33(22)29-13-9-25-17-5-1-2-6-18(17)26-10-14-30-34(23,24)32-16-12-28-20-8-4-3-7-19(20)27-11-15-31-33/h1-8H,9-16H2,(H,21,22)(H,23,24).
What are the key properties of 6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide?
6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide has a molecular weight of 520.36 g/mol, XLogP of 3.18, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,21-dihydroxy-2,5,7,10,17,20,22,25-octaoxa-6λ5,21λ5-diphosphatricyclo[24.4.0.011,16]triaconta-1(30),11,13,15,26,28-hexaene 6,21-dioxide is sourced from PubChem (CID 4176877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).