4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid

C28H39NO9 — CID 118620286

IUPAC4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid
SMILESCC(C)(CCCCCCO[N+](=O)[O-])c1cc(O)c([C@@H]2CC(=O)[C@@H]3C[C@H]2C3(C)C)c(OC(=O)CCC(=O)O)c1
InChIInChI=1S/C28H39NO9/c1-27(2,11-7-5-6-8-12-37-29(35)36)17-13-22(31)26(23(14-17)38-25(34)10-9-24(32)33)18-15-21(30)20-16-19(18)28(20,3)4/h13-14,18-20,31H,5-12,15-16H2,1-4H3,(H,32,33)/t18-,19-,20+/m1/s1
InChIKeySKZZZHUSRMRDRX-AQNXPRMDSA-N
MW533.62 g/mol
LogP5.32
Rot. Bonds14

About 4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid

4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid (PubChem CID 118620286) has the molecular formula C28H39NO9 and a molecular weight of 533.62 g/mol. Its IUPAC name is 4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid
PubChem CID118620286
Molecular FormulaC28H39NO9
Molecular Weight533.62 g/mol
Exact Mass533.26
IUPAC Name4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid
SMILESCC(C)(CCCCCCO[N+](=O)[O-])c1cc(O)c([C@@H]2CC(=O)[C@@H]3C[C@H]2C3(C)C)c(OC(=O)CCC(=O)O)c1
InChIInChI=1S/C28H39NO9/c1-27(2,11-7-5-6-8-12-37-29(35)36)17-13-22(31)26(23(14-17)38-25(34)10-9-24(32)33)18-15-21(30)20-16-19(18)28(20,3)4/h13-14,18-20,31H,5-12,15-16H2,1-4H3,(H,32,33)/t18-,19-,20+/m1/s1
InChIKeySKZZZHUSRMRDRX-AQNXPRMDSA-N
XLogP5.32
TPSA153.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid (CID 118620286) is 4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid is CC(C)(CCCCCCO[N+](=O)[O-])c1cc(O)c([C@@H]2CC(=O)[C@@H]3C[C@H]2C3(C)C)c(OC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid?
The InChIKey is SKZZZHUSRMRDRX-AQNXPRMDSA-N. The full InChI is InChI=1S/C28H39NO9/c1-27(2,11-7-5-6-8-12-37-29(35)36)17-13-22(31)26(23(14-17)38-25(34)10-9-24(32)33)18-15-21(30)20-16-19(18)28(20,3)4/h13-14,18-20,31H,5-12,15-16H2,1-4H3,(H,32,33)/t18-,19-,20+/m1/s1.
What are the key properties of 4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid?
4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid has a molecular weight of 533.62 g/mol, XLogP of 5.32, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3-hydroxy-5-(2-methyl-8-nitrooxyoctan-2-yl)phenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 118620286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).