[(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate

C28H23N3O7 — CID 71267614

IUPAC[(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate
SMILES[N-]=[N+]=N[C@@H]1C[C@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)CCC1OC(=O)c1ccccc1
InChIInChI=1S/C28H23N3O7/c29-31-30-20-13-17(9-10-23(20)38-28(36)16-5-2-1-3-6-16)37-14-15-11-19-25(22(33)12-15)27(35)24-18(26(19)34)7-4-8-21(24)32/h1-8,11-12,17,20,23,32-33H,9-10,13-14H2/t17-,20-,23?/m1/s1
InChIKeyQOSCSFVHCATMMY-NDIGNCCYSA-N
MW513.51 g/mol
LogP4.85
Rot. Bonds6

About [(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate

[(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate (PubChem CID 71267614) has the molecular formula C28H23N3O7 and a molecular weight of 513.51 g/mol. Its IUPAC name is [(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate.

Molecular Properties

Compound Name[(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate
PubChem CID71267614
Molecular FormulaC28H23N3O7
Molecular Weight513.51 g/mol
Exact Mass513.15
IUPAC Name[(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate
SMILES[N-]=[N+]=N[C@@H]1C[C@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)CCC1OC(=O)c1ccccc1
InChIInChI=1S/C28H23N3O7/c29-31-30-20-13-17(9-10-23(20)38-28(36)16-5-2-1-3-6-16)37-14-15-11-19-25(22(33)12-15)27(35)24-18(26(19)34)7-4-8-21(24)32/h1-8,11-12,17,20,23,32-33H,9-10,13-14H2/t17-,20-,23?/m1/s1
InChIKeyQOSCSFVHCATMMY-NDIGNCCYSA-N
XLogP4.85
TPSA158.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate?
The IUPAC name of [(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate (CID 71267614) is [(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate.
What is the SMILES notation for [(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate?
The canonical SMILES for [(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate is [N-]=[N+]=N[C@@H]1C[C@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)CCC1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate?
The InChIKey is QOSCSFVHCATMMY-NDIGNCCYSA-N. The full InChI is InChI=1S/C28H23N3O7/c29-31-30-20-13-17(9-10-23(20)38-28(36)16-5-2-1-3-6-16)37-14-15-11-19-25(22(33)12-15)27(35)24-18(26(19)34)7-4-8-21(24)32/h1-8,11-12,17,20,23,32-33H,9-10,13-14H2/t17-,20-,23?/m1/s1.
What are the key properties of [(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate?
[(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate has a molecular weight of 513.51 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-2-azido-4-[(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methoxy]cyclohexyl] benzoate is sourced from PubChem (CID 71267614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).