[(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate

C26H29NO5 — CID 10717742

IUPAC[(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H]2C[C@H]3CON(O[C@H]2O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]31)c1ccccc1
InChIInChI=1S/C26H29NO5/c28-25(18-11-5-2-6-12-18)31-24-21-15-19-16-29-27(23(19)24)32-26(21)30-22-14-8-7-13-20(22)17-9-3-1-4-10-17/h1-6,9-12,19-24,26H,7-8,13-16H2/t19-,20-,21-,22+,23+,24+,26+/m0/s1
InChIKeyQYKPNWCBYLASNB-JFNYPIQHSA-N
MW435.52 g/mol
LogP4.48
Rot. Bonds5

About [(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate

[(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate (PubChem CID 10717742) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is [(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate
PubChem CID10717742
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name[(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate
SMILESO=C(O[C@@H]1[C@@H]2C[C@H]3CON(O[C@H]2O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]31)c1ccccc1
InChIInChI=1S/C26H29NO5/c28-25(18-11-5-2-6-12-18)31-24-21-15-19-16-29-27(23(19)24)32-26(21)30-22-14-8-7-13-20(22)17-9-3-1-4-10-17/h1-6,9-12,19-24,26H,7-8,13-16H2/t19-,20-,21-,22+,23+,24+,26+/m0/s1
InChIKeyQYKPNWCBYLASNB-JFNYPIQHSA-N
XLogP4.48
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate with MolForge

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Related Compounds

[(1R,2S)-2-phenylcyclohexyl] furan-3-carboxylate
CID 139064912
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
propan-2-yl (3R,4R,7S,8S,9S,11R)-8-[dimethyl(phenyl)silyl]-5-hydroxy-9-[(1R,2S)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
CID 11071850
8-tricyclo[5.2.1.02,6]decanyl benzoate
CID 4024084
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
[(3R,4R)-4-phenyloxolan-3-yl] benzoate
CID 126600996
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
propan-2-yl (3R,4R,7R,9S,11S)-5-hydroxy-9-[(1S,2R)-2-phenylcyclohexyl]oxy-2,6,10-trioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
CID 11037444
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl benzoate
CID 101058551
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate?
The IUPAC name of [(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate (CID 10717742) is [(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate.
What is the SMILES notation for [(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate?
The canonical SMILES for [(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate is O=C(O[C@@H]1[C@@H]2C[C@H]3CON(O[C@H]2O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]31)c1ccccc1.
What is the InChIKey of [(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate?
The InChIKey is QYKPNWCBYLASNB-JFNYPIQHSA-N. The full InChI is InChI=1S/C26H29NO5/c28-25(18-11-5-2-6-12-18)31-24-21-15-19-16-29-27(23(19)24)32-26(21)30-22-14-8-7-13-20(22)17-9-3-1-4-10-17/h1-6,9-12,19-24,26H,7-8,13-16H2/t19-,20-,21-,22+,23+,24+,26+/m0/s1.
What are the key properties of [(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate?
[(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate has a molecular weight of 435.52 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,7R,8R,9R)-2-[(1R,2S)-2-phenylcyclohexyl]oxy-3,5-dioxa-4-azatricyclo[5.2.1.04,8]decan-9-yl] benzoate is sourced from PubChem (CID 10717742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).