pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate

C27H39NO7 — CID 118620532

IUPACpentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate
SMILESCCCCCOC(=O)C(C)(C)c1cc(OC)c([C@H]2C=C(CO[N+](=O)[O-])[C@H]3C[C@H]2C3(C)C)c(OC)c1
InChIInChI=1S/C27H39NO7/c1-8-9-10-11-34-25(29)26(2,3)18-13-22(32-6)24(23(14-18)33-7)19-12-17(16-35-28(30)31)20-15-21(19)27(20,4)5/h12-14,19-21H,8-11,15-16H2,1-7H3/t19-,20+,21+/m0/s1
InChIKeyKNKKHFMABWBBKD-PWRODBHTSA-N
MW489.61 g/mol
LogP5.61
Rot. Bonds12

About pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate

pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate (PubChem CID 118620532) has the molecular formula C27H39NO7 and a molecular weight of 489.61 g/mol. Its IUPAC name is pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate.

Molecular Properties

Compound Namepentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate
PubChem CID118620532
Molecular FormulaC27H39NO7
Molecular Weight489.61 g/mol
Exact Mass489.27
IUPAC Namepentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate
SMILESCCCCCOC(=O)C(C)(C)c1cc(OC)c([C@H]2C=C(CO[N+](=O)[O-])[C@H]3C[C@H]2C3(C)C)c(OC)c1
InChIInChI=1S/C27H39NO7/c1-8-9-10-11-34-25(29)26(2,3)18-13-22(32-6)24(23(14-18)33-7)19-12-17(16-35-28(30)31)20-15-21(19)27(20,4)5/h12-14,19-21H,8-11,15-16H2,1-7H3/t19-,20+,21+/m0/s1
InChIKeyKNKKHFMABWBBKD-PWRODBHTSA-N
XLogP5.61
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate?
The IUPAC name of pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate (CID 118620532) is pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate.
What is the SMILES notation for pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate?
The canonical SMILES for pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate is CCCCCOC(=O)C(C)(C)c1cc(OC)c([C@H]2C=C(CO[N+](=O)[O-])[C@H]3C[C@H]2C3(C)C)c(OC)c1.
What is the InChIKey of pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate?
The InChIKey is KNKKHFMABWBBKD-PWRODBHTSA-N. The full InChI is InChI=1S/C27H39NO7/c1-8-9-10-11-34-25(29)26(2,3)18-13-22(32-6)24(23(14-18)33-7)19-12-17(16-35-28(30)31)20-15-21(19)27(20,4)5/h12-14,19-21H,8-11,15-16H2,1-7H3/t19-,20+,21+/m0/s1.
What are the key properties of pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate?
pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate has a molecular weight of 489.61 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[4-[(1R,2S,5S)-6,6-dimethyl-4-(nitrooxymethyl)-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl]-2-methylpropanoate is sourced from PubChem (CID 118620532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).