(1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane

C20H21NO3 — CID 100925390

IUPAC(1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane
SMILESc1ccc(CO[C@@H]2[C@@H]3OC[C@@H](O3)[C@H]3[C@@H]2N3Cc2ccccc2)cc1
InChIInChI=1S/C20H21NO3/c1-3-7-14(8-4-1)11-21-17-16-13-23-20(24-16)19(18(17)21)22-12-15-9-5-2-6-10-15/h1-10,16-20H,11-13H2/t16-,17+,18+,19+,20-,21?/m1/s1
InChIKeyVZMMPDNXTMBUMN-UPRTWMTOSA-N
MW323.39 g/mol
LogP2.58
Rot. Bonds5

About (1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane

(1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane (PubChem CID 100925390) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane.

Molecular Properties

Compound Name(1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane
PubChem CID100925390
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane
SMILESc1ccc(CO[C@@H]2[C@@H]3OC[C@@H](O3)[C@H]3[C@@H]2N3Cc2ccccc2)cc1
InChIInChI=1S/C20H21NO3/c1-3-7-14(8-4-1)11-21-17-16-13-23-20(24-16)19(18(17)21)22-12-15-9-5-2-6-10-15/h1-10,16-20H,11-13H2/t16-,17+,18+,19+,20-,21?/m1/s1
InChIKeyVZMMPDNXTMBUMN-UPRTWMTOSA-N
XLogP2.58
TPSA30.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5R,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane
CID 11198091
2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
(1R,2R,3R,4S)-3-fluoro-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 70384779
(2R,4R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 88623037
(1S,2S,4S,6S)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 170910139
(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(1R,2R,4R,5S,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 10900554
(1R,2R,3S,4R,5R)-4-chloro-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 10880183
(1R,2R,3R,4R,5R)-3-ethoxy-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 67930823
2,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
CID 123219168
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane?
The IUPAC name of (1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane (CID 100925390) is (1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane.
What is the SMILES notation for (1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane?
The canonical SMILES for (1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane is c1ccc(CO[C@@H]2[C@@H]3OC[C@@H](O3)[C@H]3[C@@H]2N3Cc2ccccc2)cc1.
What is the InChIKey of (1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane?
The InChIKey is VZMMPDNXTMBUMN-UPRTWMTOSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-7-14(8-4-1)11-21-17-16-13-23-20(24-16)19(18(17)21)22-12-15-9-5-2-6-10-15/h1-10,16-20H,11-13H2/t16-,17+,18+,19+,20-,21?/m1/s1.
What are the key properties of (1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane?
(1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane has a molecular weight of 323.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S,6R)-3-benzyl-5-phenylmethoxy-7,9-dioxa-3-azatricyclo[4.2.1.02,4]nonane is sourced from PubChem (CID 100925390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).