(1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one

C22H23NO4 — CID 10499076

IUPAC(1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one
SMILESO=C1[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)[C@H]2[C@H]3O[C@H]3CN12
InChIInChI=1S/C22H23NO4/c24-22-20(26-13-16-9-5-2-6-10-16)17(19-21-18(27-21)11-23(19)22)14-25-12-15-7-3-1-4-8-15/h1-10,17-21H,11-14H2/t17-,18+,19+,20+,21+/m1/s1
InChIKeyNANKLNVMRYCAJE-SYAJIYQZSA-N
MW365.43 g/mol
LogP2.40
Rot. Bonds7

About (1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one

(1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one (PubChem CID 10499076) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one.

Molecular Properties

Compound Name(1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one
PubChem CID10499076
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one
SMILESO=C1[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)[C@H]2[C@H]3O[C@H]3CN12
InChIInChI=1S/C22H23NO4/c24-22-20(26-13-16-9-5-2-6-10-16)17(19-21-18(27-21)11-23(19)22)14-25-12-15-7-3-1-4-8-15/h1-10,17-21H,11-14H2/t17-,18+,19+,20+,21+/m1/s1
InChIKeyNANKLNVMRYCAJE-SYAJIYQZSA-N
XLogP2.40
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one with MolForge

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Related Compounds

5-Methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 13592840
Cycloclausenamide
CID 13592842
(1R,3R,4R,7R)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 163016147
(4S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 5316244
(1S,3R,4S,7R)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 165343872
(2R,5R,6R,7R,8R)-2-hydroxy-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 49843754
[(2R,5R,6R,7R,8R)-3-oxo-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] methanesulfonate
CID 101233501
(1R,3S,4R,7S)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
CID 11185072
(1S,2S,8R)-2-phenylmethoxy-1-(phenylmethoxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one
CID 10641530
(1S,2S,4R,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one
CID 10808830
(1R,2R,8S)-1-ethenyl-2-phenylmethoxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11010637
(5R,6R,7R,8R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 11213263

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one?
The IUPAC name of (1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one (CID 10499076) is (1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one.
What is the SMILES notation for (1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one?
The canonical SMILES for (1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one is O=C1[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)[C@H]2[C@H]3O[C@H]3CN12.
What is the InChIKey of (1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one?
The InChIKey is NANKLNVMRYCAJE-SYAJIYQZSA-N. The full InChI is InChI=1S/C22H23NO4/c24-22-20(26-13-16-9-5-2-6-10-16)17(19-21-18(27-21)11-23(19)22)14-25-12-15-7-3-1-4-8-15/h1-10,17-21H,11-14H2/t17-,18+,19+,20+,21+/m1/s1.
What are the key properties of (1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one?
(1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one has a molecular weight of 365.43 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,8S,9S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-3-oxa-6-azatricyclo[4.3.0.02,4]nonan-7-one is sourced from PubChem (CID 10499076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).