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

C26H28N2O10 — CID 90872185

IUPAC(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]hexyl carbonate
SMILESO=C(OCCCCCCOC(=O)On1c(O)c2c(c1O)C1C=CC2C1)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C26H28N2O10/c29-21-17-13-5-6-14(11-13)18(17)22(30)27(21)37-25(33)35-9-3-1-2-4-10-36-26(34)38-28-23(31)19-15-7-8-16(12-15)20(19)24(28)32/h5-8,13-16,29-32H,1-4,9-12H2
InChIKeyMLHXNGMLQSKUKU-UHFFFAOYSA-N
MW528.51 g/mol
LogP3.78
Rot. Bonds9

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

(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]hexyl carbonate (PubChem CID 90872185) has the molecular formula C26H28N2O10 and a molecular weight of 528.51 g/mol. Its IUPAC name is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]hexyl carbonate.

Molecular Properties

Compound Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]hexyl carbonate
PubChem CID90872185
Molecular FormulaC26H28N2O10
Molecular Weight528.51 g/mol
Exact Mass528.17
IUPAC Name(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]hexyl carbonate
SMILESO=C(OCCCCCCOC(=O)On1c(O)c2c(c1O)C1C=CC2C1)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C26H28N2O10/c29-21-17-13-5-6-14(11-13)18(17)22(30)27(21)37-25(33)35-9-3-1-2-4-10-36-26(34)38-28-23(31)19-15-7-8-16(12-15)20(19)24(28)32/h5-8,13-16,29-32H,1-4,9-12H2
InChIKeyMLHXNGMLQSKUKU-UHFFFAOYSA-N
XLogP3.78
TPSA161.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 53.78
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'}

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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) 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]hexyl carbonate?
The IUPAC name of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]hexyl carbonate (CID 90872185) is (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]hexyl carbonate.
What is the SMILES notation for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]hexyl carbonate?
The canonical SMILES for (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]hexyl carbonate is O=C(OCCCCCCOC(=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) 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]hexyl carbonate?
The InChIKey is MLHXNGMLQSKUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O10/c29-21-17-13-5-6-14(11-13)18(17)22(30)27(21)37-25(33)35-9-3-1-2-4-10-36-26(34)38-28-23(31)19-15-7-8-16(12-15)20(19)24(28)32/h5-8,13-16,29-32H,1-4,9-12H2.
What are the key properties of (3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]hexyl carbonate?
(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]hexyl carbonate has a molecular weight of 528.51 g/mol, XLogP of 3.78, 9 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) 6-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxycarbonyloxy]hexyl carbonate is sourced from PubChem (CID 90872185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).