[(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate

C17H18O3 — CID 98509794

IUPAC[(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
SMILESO=C(O[C@H]1C[C@H]2C[C@@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21)c1ccccc1
InChIInChI=1S/C17H18O3/c18-17(9-4-2-1-3-5-9)20-13-7-10-6-11(13)12-8-14-16(19-14)15(10)12/h1-5,10-16H,6-8H2/t10-,11-,12-,13+,14-,15-,16+/m1/s1
InChIKeyDDGVTCZIJXAZOT-ZPHYEXBNSA-N
MW270.33 g/mol
LogP2.66
Rot. Bonds2

About [(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate

[(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate (PubChem CID 98509794) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is [(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
PubChem CID98509794
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name[(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
SMILESO=C(O[C@H]1C[C@H]2C[C@@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21)c1ccccc1
InChIInChI=1S/C17H18O3/c18-17(9-4-2-1-3-5-9)20-13-7-10-6-11(13)12-8-14-16(19-14)15(10)12/h1-5,10-16H,6-8H2/t10-,11-,12-,13+,14-,15-,16+/m1/s1
InChIKeyDDGVTCZIJXAZOT-ZPHYEXBNSA-N
XLogP2.66
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-tricyclo[5.2.1.02,6]decanyl benzoate
CID 4024084
[(1S,2R,3R,5R,7R,8R,9R)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(4-methylphenyl)carbamate
CID 98142011
[(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
CID 98509808
[(1S,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] N-(3,5-dichlorophenyl)carbamate
CID 98477912
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[(1S,2R,3S,4R)-3-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] benzoate
CID 23254718
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate?
The IUPAC name of [(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate (CID 98509794) is [(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate.
What is the SMILES notation for [(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate?
The canonical SMILES for [(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate is O=C(O[C@H]1C[C@H]2C[C@@H]1[C@H]1C[C@H]3O[C@@H]3[C@H]21)c1ccccc1.
What is the InChIKey of [(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate?
The InChIKey is DDGVTCZIJXAZOT-ZPHYEXBNSA-N. The full InChI is InChI=1S/C17H18O3/c18-17(9-4-2-1-3-5-9)20-13-7-10-6-11(13)12-8-14-16(19-14)15(10)12/h1-5,10-16H,6-8H2/t10-,11-,12-,13+,14-,15-,16+/m1/s1.
What are the key properties of [(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate?
[(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate has a molecular weight of 270.33 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5R,7R,8R,9S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate is sourced from PubChem (CID 98509794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).