(1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane

C28H29NO4 — CID 46188162

IUPAC(1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane
SMILESc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H]3O[C@@H]2[C@@H]2CON(Cc4ccccc4)[C@@H]23)cc1
InChIInChI=1S/C28H29NO4/c1-4-10-20(11-5-1)16-29-24-23(19-32-29)25-27(30-17-21-12-6-2-7-13-21)28(26(24)33-25)31-18-22-14-8-3-9-15-22/h1-15,23-28H,16-19H2/t23-,24+,25-,26+,27+,28+/m1/s1
InChIKeyZCIYJXBFMUMMNG-UTTSYVKVSA-N
MW443.54 g/mol
LogP4.37
Rot. Bonds8

About (1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane

(1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane (PubChem CID 46188162) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is (1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane
PubChem CID46188162
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name(1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane
SMILESc1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H]3O[C@@H]2[C@@H]2CON(Cc4ccccc4)[C@@H]23)cc1
InChIInChI=1S/C28H29NO4/c1-4-10-20(11-5-1)16-29-24-23(19-32-29)25-27(30-17-21-12-6-2-7-13-21)28(26(24)33-25)31-18-22-14-8-3-9-15-22/h1-15,23-28H,16-19H2/t23-,24+,25-,26+,27+,28+/m1/s1
InChIKeyZCIYJXBFMUMMNG-UTTSYVKVSA-N
XLogP4.37
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane with MolForge

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Related Compounds

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(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane (CID 46188162) is (1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane is c1ccc(CO[C@@H]2[C@@H](OCc3ccccc3)[C@H]3O[C@@H]2[C@@H]2CON(Cc4ccccc4)[C@@H]23)cc1.
What is the InChIKey of (1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane?
The InChIKey is ZCIYJXBFMUMMNG-UTTSYVKVSA-N. The full InChI is InChI=1S/C28H29NO4/c1-4-10-20(11-5-1)16-29-24-23(19-32-29)25-27(30-17-21-12-6-2-7-13-21)28(26(24)33-25)31-18-22-14-8-3-9-15-22/h1-15,23-28H,16-19H2/t23-,24+,25-,26+,27+,28+/m1/s1.
What are the key properties of (1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane?
(1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane has a molecular weight of 443.54 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R,8S,9S)-3-benzyl-8,9-bis(phenylmethoxy)-4,10-dioxa-3-azatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 46188162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).