[(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate

C24H26N2O9 — CID 139123099

IUPAC[(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate
SMILESCC1(C)[C@H]2[C@@H]3[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC[C@H]4CC(=O)[C@@]5(O[C@H]45)[C@@]3(O)CC[C@H]21
InChIInChI=1S/C24H26N2O9/c1-22(2)15-5-6-23(29)19(18(15)22)16(4-3-11-9-17(27)24(23)20(11)35-24)34-21(28)12-7-13(25(30)31)10-14(8-12)26(32)33/h7-8,10-11,15-16,18-20,29H,3-6,9H2,1-2H3/t11-,15+,16+,18+,19-,20+,23+,24-/m0/s1
InChIKeyAHGRJMOSTPLLAP-OXZRYQCQSA-N
MW486.48 g/mol
LogP2.96
Rot. Bonds4

About [(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate

[(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate (PubChem CID 139123099) has the molecular formula C24H26N2O9 and a molecular weight of 486.48 g/mol. Its IUPAC name is [(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate
PubChem CID139123099
Molecular FormulaC24H26N2O9
Molecular Weight486.48 g/mol
Exact Mass486.16
IUPAC Name[(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate
SMILESCC1(C)[C@H]2[C@@H]3[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC[C@H]4CC(=O)[C@@]5(O[C@H]45)[C@@]3(O)CC[C@H]21
InChIInChI=1S/C24H26N2O9/c1-22(2)15-5-6-23(29)19(18(15)22)16(4-3-11-9-17(27)24(23)20(11)35-24)34-21(28)12-7-13(25(30)31)10-14(8-12)26(32)33/h7-8,10-11,15-16,18-20,29H,3-6,9H2,1-2H3/t11-,15+,16+,18+,19-,20+,23+,24-/m0/s1
InChIKeyAHGRJMOSTPLLAP-OXZRYQCQSA-N
XLogP2.96
TPSA162.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate (CID 139123099) is [(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate is CC1(C)[C@H]2[C@@H]3[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC[C@H]4CC(=O)[C@@]5(O[C@H]45)[C@@]3(O)CC[C@H]21.
What is the InChIKey of [(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate?
The InChIKey is AHGRJMOSTPLLAP-OXZRYQCQSA-N. The full InChI is InChI=1S/C24H26N2O9/c1-22(2)15-5-6-23(29)19(18(15)22)16(4-3-11-9-17(27)24(23)20(11)35-24)34-21(28)12-7-13(25(30)31)10-14(8-12)26(32)33/h7-8,10-11,15-16,18-20,29H,3-6,9H2,1-2H3/t11-,15+,16+,18+,19-,20+,23+,24-/m0/s1.
What are the key properties of [(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate?
[(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate has a molecular weight of 486.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,7R,8R,9R,12S,13R)-2-hydroxy-6,6-dimethyl-15-oxo-14-oxapentacyclo[10.2.2.01,13.02,8.05,7]hexadecan-9-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 139123099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).