(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C26H27NO5 — CID 123776592

IUPAC(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)[C@@H]2[C@@H]3O[C@@H](C[C@H]3c3ccccc3[N+](=O)[O-])[C@@H]2C1=O
InChIInChI=1S/C26H27NO5/c1-4-14-10-13(3)11-15(5-2)20(14)22-24(28)21-19-12-17(26(32-19)23(21)25(22)29)16-8-6-7-9-18(16)27(30)31/h6-11,17,19,21-23,26H,4-5,12H2,1-3H3/t17-,19-,21-,22?,23+,26+/m0/s1
InChIKeyBCCGTEBMXQGULU-BUKZENCBSA-N
MW433.50 g/mol
LogP4.45
Rot. Bonds5

About (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123776592) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123776592
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)[C@@H]2[C@@H]3O[C@@H](C[C@H]3c3ccccc3[N+](=O)[O-])[C@@H]2C1=O
InChIInChI=1S/C26H27NO5/c1-4-14-10-13(3)11-15(5-2)20(14)22-24(28)21-19-12-17(26(32-19)23(21)25(22)29)16-8-6-7-9-18(16)27(30)31/h6-11,17,19,21-23,26H,4-5,12H2,1-3H3/t17-,19-,21-,22?,23+,26+/m0/s1
InChIKeyBCCGTEBMXQGULU-BUKZENCBSA-N
XLogP4.45
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123776592) is (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1cc(C)cc(CC)c1C1C(=O)[C@@H]2[C@@H]3O[C@@H](C[C@H]3c3ccccc3[N+](=O)[O-])[C@@H]2C1=O.
What is the InChIKey of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is BCCGTEBMXQGULU-BUKZENCBSA-N. The full InChI is InChI=1S/C26H27NO5/c1-4-14-10-13(3)11-15(5-2)20(14)22-24(28)21-19-12-17(26(32-19)23(21)25(22)29)16-8-6-7-9-18(16)27(30)31/h6-11,17,19,21-23,26H,4-5,12H2,1-3H3/t17-,19-,21-,22?,23+,26+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 433.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123776592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).