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

C26H32N2O7 — CID 45044585

IUPAC[(7R,9S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate
SMILESCC12CCCC1C1C[C@@H]3O[C@@]34CC(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CCC4(C)C1CC2
InChIInChI=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-/m0/s1
InChIKeyUHBQQROSQQYOOK-CHMUHVEISA-N
MW484.55 g/mol
LogP5.59
Rot. Bonds4

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

[(7R,9S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate (PubChem CID 45044585) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is [(7R,9S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(7R,9S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate
PubChem CID45044585
Molecular FormulaC26H32N2O7
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Name[(7R,9S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate
SMILESCC12CCCC1C1C[C@@H]3O[C@@]34CC(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CCC4(C)C1CC2
InChIInChI=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-/m0/s1
InChIKeyUHBQQROSQQYOOK-CHMUHVEISA-N
XLogP5.59
TPSA125.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [(7R,9S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(7R,9S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate (CID 45044585) is [(7R,9S)-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 [(7R,9S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(7R,9S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate is CC12CCCC1C1C[C@@H]3O[C@@]34CC(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CCC4(C)C1CC2.
What is the InChIKey of [(7R,9S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate?
The InChIKey is UHBQQROSQQYOOK-CHMUHVEISA-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-/m0/s1.
What are the key properties of [(7R,9S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate?
[(7R,9S)-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 [(7R,9S)-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 45044585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).