(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate

C24H24N2O10 — CID 91034045

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate
SMILESO=C(OCCCCOC(=O)On1c(O)c2c(c1O)C1C=CC2C1)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C24H24N2O10/c27-19-15-11-3-4-12(9-11)16(15)20(28)25(19)35-23(31)33-7-1-2-8-34-24(32)36-26-21(29)17-13-5-6-14(10-13)18(17)22(26)30/h3-6,11-14,27-30H,1-2,7-10H2
InChIKeyPWAYYOALSOXQLB-UHFFFAOYSA-N
MW500.46 g/mol
LogP3.00
Rot. Bonds7

About (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate (PubChem CID 91034045) has the molecular formula C24H24N2O10 and a molecular weight of 500.46 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate
PubChem CID91034045
Molecular FormulaC24H24N2O10
Molecular Weight500.46 g/mol
Exact Mass500.14
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate
SMILESO=C(OCCCCOC(=O)On1c(O)c2c(c1O)C1C=CC2C1)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C24H24N2O10/c27-19-15-11-3-4-12(9-11)16(15)20(28)25(19)35-23(31)33-7-1-2-8-34-24(32)36-26-21(29)17-13-5-6-14(10-13)18(17)22(26)30/h3-6,11-14,27-30H,1-2,7-10H2
InChIKeyPWAYYOALSOXQLB-UHFFFAOYSA-N
XLogP3.00
TPSA161.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate (CID 91034045) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate is O=C(OCCCCOC(=O)On1c(O)c2c(c1O)C1C=CC2C1)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate?
The InChIKey is PWAYYOALSOXQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O10/c27-19-15-11-3-4-12(9-11)16(15)20(28)25(19)35-23(31)33-7-1-2-8-34-24(32)36-26-21(29)17-13-5-6-14(10-13)18(17)22(26)30/h3-6,11-14,27-30H,1-2,7-10H2.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate has a molecular weight of 500.46 g/mol, XLogP of 3.00, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]butyl carbonate is sourced from PubChem (CID 91034045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).