2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate

C18H21NO6 — CID 13006590

IUPAC2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate
SMILESCC1(C)C[C@@H]2[C@@H](CCOC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)O[C@@]21C
InChIInChI=1S/C18H21NO6/c1-17(2)10-14-13(16(21)25-18(14,17)3)8-9-24-15(20)11-4-6-12(7-5-11)19(22)23/h4-7,13-14H,8-10H2,1-3H3/t13-,14-,18+/m1/s1
InChIKeyWHVCYUVRYFSDSZ-LBTNJELSSA-N
MW347.37 g/mol
LogP3.12
Rot. Bonds5

About 2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate

2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate (PubChem CID 13006590) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate
PubChem CID13006590
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate
SMILESCC1(C)C[C@@H]2[C@@H](CCOC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)O[C@@]21C
InChIInChI=1S/C18H21NO6/c1-17(2)10-14-13(16(21)25-18(14,17)3)8-9-24-15(20)11-4-6-12(7-5-11)19(22)23/h4-7,13-14H,8-10H2,1-3H3/t13-,14-,18+/m1/s1
InChIKeyWHVCYUVRYFSDSZ-LBTNJELSSA-N
XLogP3.12
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate
CID 134886707
cyclopent-3-en-1-ylmethyl 4-nitrobenzoate
CID 67395687
2-cyanoethyl 4-nitrobenzoate
CID 71397538
[(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate
CID 15316615
[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate
CID 163240154
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
4-iodobutyl 4-nitrobenzoate
CID 11416781
2-butoxyethyl 4-nitrobenzoate
CID 3018330
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
[(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate
CID 132582425
[3-oxo-3-[(1S,3R)-1,2,2,3-tetramethylcyclopentyl]propyl] 4-nitrobenzoate
CID 7054309

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate?
The IUPAC name of 2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate (CID 13006590) is 2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate?
The canonical SMILES for 2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate is CC1(C)C[C@@H]2[C@@H](CCOC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)O[C@@]21C.
What is the InChIKey of 2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate?
The InChIKey is WHVCYUVRYFSDSZ-LBTNJELSSA-N. The full InChI is InChI=1S/C18H21NO6/c1-17(2)10-14-13(16(21)25-18(14,17)3)8-9-24-15(20)11-4-6-12(7-5-11)19(22)23/h4-7,13-14H,8-10H2,1-3H3/t13-,14-,18+/m1/s1.
What are the key properties of 2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate?
2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate has a molecular weight of 347.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate is sourced from PubChem (CID 13006590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).