[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate

C15H17NO5 — CID 100893372

IUPAC[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
SMILESCC1(C)[C@@H]2OCC[C@@H]2[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17NO5/c1-15(2)12-11(7-8-20-12)13(15)21-14(17)9-3-5-10(6-4-9)16(18)19/h3-6,11-13H,7-8H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyXNFRBXCXXKXTOW-YNEHKIRRSA-N
MW291.30 g/mol
LogP2.57
Rot. Bonds3

About [(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate

[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate (PubChem CID 100893372) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is [(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
PubChem CID100893372
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
SMILESCC1(C)[C@@H]2OCC[C@@H]2[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17NO5/c1-15(2)12-11(7-8-20-12)13(15)21-14(17)9-3-5-10(6-4-9)16(18)19/h3-6,11-13H,7-8H2,1-2H3/t11-,12+,13+/m0/s1
InChIKeyXNFRBXCXXKXTOW-YNEHKIRRSA-N
XLogP2.57
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
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'}

Analyze [(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate with MolForge

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Related Compounds

[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 4-[(S)-methylsulfinyl]benzoate
CID 129422108
[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 67320682
[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 59787851
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 4-nitrobenzoate
CID 59090662
[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 3,4,7-trimethyl-1-benzofuran-2-carboxylate
CID 124858468
[(3aR,6R,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] 4-nitrobenzoate
CID 163549824
[(1R,5S,8R)-2,9-dioxabicyclo[3.3.1]nonan-8-yl] 4-nitrobenzoate
CID 100921649
(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl) 4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoate
CID 102561659
[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate
CID 100909056
[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 5-cyano-1H-pyrrole-2-carboxylate
CID 100909057
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
[(3R)-2-oxooxan-3-yl] 4-nitrobenzoate
CID 124653709

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate?
The IUPAC name of [(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate (CID 100893372) is [(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate?
The canonical SMILES for [(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate is CC1(C)[C@@H]2OCC[C@@H]2[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate?
The InChIKey is XNFRBXCXXKXTOW-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H17NO5/c1-15(2)12-11(7-8-20-12)13(15)21-14(17)9-3-5-10(6-4-9)16(18)19/h3-6,11-13H,7-8H2,1-2H3/t11-,12+,13+/m0/s1.
What are the key properties of [(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate?
[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate has a molecular weight of 291.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate is sourced from PubChem (CID 100893372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).