5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate

C24H33NO8 — CID 118620640

IUPAC5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate
SMILESCC(C)(C(=O)OCCCCCO[N+](=O)[O-])c1cc(O)c([C@@H]2CC(=O)[C@@H]3C[C@@H]2C3(C)C)c(O)c1
InChIInChI=1S/C24H33NO8/c1-23(2,22(29)32-8-6-5-7-9-33-25(30)31)14-10-19(27)21(20(28)11-14)15-12-18(26)17-13-16(15)24(17,3)4/h10-11,15-17,27-28H,5-9,12-13H2,1-4H3/t15-,16+,17+/m1/s1
InChIKeyQQAYKFLBSCYPGE-IKGGRYGDSA-N
MW463.53 g/mol
LogP4.02
Rot. Bonds10

About 5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate

5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate (PubChem CID 118620640) has the molecular formula C24H33NO8 and a molecular weight of 463.53 g/mol. Its IUPAC name is 5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate.

Molecular Properties

Compound Name5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate
PubChem CID118620640
Molecular FormulaC24H33NO8
Molecular Weight463.53 g/mol
Exact Mass463.22
IUPAC Name5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate
SMILESCC(C)(C(=O)OCCCCCO[N+](=O)[O-])c1cc(O)c([C@@H]2CC(=O)[C@@H]3C[C@@H]2C3(C)C)c(O)c1
InChIInChI=1S/C24H33NO8/c1-23(2,22(29)32-8-6-5-7-9-33-25(30)31)14-10-19(27)21(20(28)11-14)15-12-18(26)17-13-16(15)24(17,3)4/h10-11,15-17,27-28H,5-9,12-13H2,1-4H3/t15-,16+,17+/m1/s1
InChIKeyQQAYKFLBSCYPGE-IKGGRYGDSA-N
XLogP4.02
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate?
The IUPAC name of 5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate (CID 118620640) is 5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate.
What is the SMILES notation for 5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate?
The canonical SMILES for 5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate is CC(C)(C(=O)OCCCCCO[N+](=O)[O-])c1cc(O)c([C@@H]2CC(=O)[C@@H]3C[C@@H]2C3(C)C)c(O)c1.
What is the InChIKey of 5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate?
The InChIKey is QQAYKFLBSCYPGE-IKGGRYGDSA-N. The full InChI is InChI=1S/C24H33NO8/c1-23(2,22(29)32-8-6-5-7-9-33-25(30)31)14-10-19(27)21(20(28)11-14)15-12-18(26)17-13-16(15)24(17,3)4/h10-11,15-17,27-28H,5-9,12-13H2,1-4H3/t15-,16+,17+/m1/s1.
What are the key properties of 5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate?
5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate has a molecular weight of 463.53 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrooxypentyl 2-[4-[(1S,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]-2-methylpropanoate is sourced from PubChem (CID 118620640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).