(1S,2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C28H31NO5 — CID 71032773

IUPAC(1S,2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)[C@]2(C)C3O[C@@H](CC3c3ccccc3[N+](=O)[O-])[C@]2(C)C1=O
InChIInChI=1S/C28H31NO5/c1-6-16-12-15(3)13-17(7-2)22(16)23-24(30)27(4)21-14-19(26(34-21)28(27,5)25(23)31)18-10-8-9-11-20(18)29(32)33/h8-13,19,21,26,31H,6-7,14H2,1-5H3/t19?,21-,26?,27+,28+/m0/s1
InChIKeyYNXPXAHFBPMHPO-FVLSEADESA-N
MW461.56 g/mol
LogP5.85
Rot. Bonds5

About (1S,2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(1S,2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 71032773) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is (1S,2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1S,2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID71032773
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name(1S,2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)[C@]2(C)C3O[C@@H](CC3c3ccccc3[N+](=O)[O-])[C@]2(C)C1=O
InChIInChI=1S/C28H31NO5/c1-6-16-12-15(3)13-17(7-2)22(16)23-24(30)27(4)21-14-19(26(34-21)28(27,5)25(23)31)18-10-8-9-11-20(18)29(32)33/h8-13,19,21,26,31H,6-7,14H2,1-5H3/t19?,21-,26?,27+,28+/m0/s1
InChIKeyYNXPXAHFBPMHPO-FVLSEADESA-N
XLogP5.85
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1S,2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 71032773) is (1S,2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1S,2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1S,2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1cc(C)cc(CC)c1C1=C(O)[C@]2(C)C3O[C@@H](CC3c3ccccc3[N+](=O)[O-])[C@]2(C)C1=O.
What is the InChIKey of (1S,2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is YNXPXAHFBPMHPO-FVLSEADESA-N. The full InChI is InChI=1S/C28H31NO5/c1-6-16-12-15(3)13-17(7-2)22(16)23-24(30)27(4)21-14-19(26(34-21)28(27,5)25(23)31)18-10-8-9-11-20(18)29(32)33/h8-13,19,21,26,31H,6-7,14H2,1-5H3/t19?,21-,26?,27+,28+/m0/s1.
What are the key properties of (1S,2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(1S,2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 461.56 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-4-(2,6-diethyl-4-methylphenyl)-5-hydroxy-2,6-dimethyl-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 71032773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).