[(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate

C26H32N2O7 — CID 99576945

About [(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate

[(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate (PubChem CID 99576945) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is [(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate.

Molecular Properties

• Compound Name: [(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate
• PubChem CID: 99576945
• Molecular Formula: C26H32N2O7
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.22
• IUPAC Name: [(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate
• SMILES: C[C@@]12CCC[C@H]1[C@@H]1C[C@@H]3O[C@@]34C[C@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC[C@]4(C)[C@H]1CC2
• InChI: InChI=1S/C26H32N2O7/c1-24-7-3-4-20(24)19-13-22-26(35-22)14-18(5-9-25(26,2)21(19)6-8-24)34-23(29)15-10-16(27(30)31)12-17(11-15)28(32)33/h10-12,18-22H,3-9,13-14H2,1-2H3/t18-,19+,20+,21+,22+,24+,25-,26+/m1/s1
• InChIKey: UHBQQROSQQYOOK-UBBYKTDRSA-N
• XLogP: 5.59
• TPSA: 125.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate?

The IUPAC name of [(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate (CID 99576945) is [(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate.

What is the SMILES notation for [(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate?

The canonical SMILES for [(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate is C[C@@]12CCC[C@H]1[C@@H]1C[C@@H]3O[C@@]34C[C@H](OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC[C@]4(C)[C@H]1CC2.

What is the InChIKey of [(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate?

The InChIKey is UHBQQROSQQYOOK-UBBYKTDRSA-N. The full InChI is InChI=1S/C26H32N2O7/c1-24-7-3-4-20(24)19-13-22-26(35-22)14-18(5-9-25(26,2)21(19)6-8-24)34-23(29)15-10-16(27(30)31)12-17(11-15)28(32)33/h10-12,18-22H,3-9,13-14H2,1-2H3/t18-,19+,20+,21+,22+,24+,25-,26+/m1/s1.

What are the key properties of [(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate?

[(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate has a molecular weight of 484.55 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 99576945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).