(8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene

C29H27NO5 — CID 155932152

IUPAC(8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene
SMILESCOc1cccc2c1-c1noc3c1[C@@](OCc1ccccc1)(COCC3)[C@@H]2OCc1ccccc1
InChIInChI=1S/C29H27NO5/c1-31-23-14-8-13-22-25(23)27-26-24(35-30-27)15-16-32-19-29(26,34-18-21-11-6-3-7-12-21)28(22)33-17-20-9-4-2-5-10-20/h2-14,28H,15-19H2,1H3/t28-,29+/m1/s1
InChIKeyWBKAJWHSHSAVRP-WDYNHAJCSA-N
MW469.54 g/mol
LogP5.61
Rot. Bonds7

About (8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene

(8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene (PubChem CID 155932152) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is (8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene.

Molecular Properties

Compound Name(8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene
PubChem CID155932152
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Name(8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene
SMILESCOc1cccc2c1-c1noc3c1[C@@](OCc1ccccc1)(COCC3)[C@@H]2OCc1ccccc1
InChIInChI=1S/C29H27NO5/c1-31-23-14-8-13-22-25(23)27-26-24(35-30-27)15-16-32-19-29(26,34-18-21-11-6-3-7-12-21)28(22)33-17-20-9-4-2-5-10-20/h2-14,28H,15-19H2,1H3/t28-,29+/m1/s1
InChIKeyWBKAJWHSHSAVRP-WDYNHAJCSA-N
XLogP5.61
TPSA62.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene?
The IUPAC name of (8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene (CID 155932152) is (8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene.
What is the SMILES notation for (8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene?
The canonical SMILES for (8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene is COc1cccc2c1-c1noc3c1[C@@](OCc1ccccc1)(COCC3)[C@@H]2OCc1ccccc1.
What is the InChIKey of (8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene?
The InChIKey is WBKAJWHSHSAVRP-WDYNHAJCSA-N. The full InChI is InChI=1S/C29H27NO5/c1-31-23-14-8-13-22-25(23)27-26-24(35-30-27)15-16-32-19-29(26,34-18-21-11-6-3-7-12-21)28(22)33-17-20-9-4-2-5-10-20/h2-14,28H,15-19H2,1H3/t28-,29+/m1/s1.
What are the key properties of (8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene?
(8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene has a molecular weight of 469.54 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R)-3-methoxy-8,9-bis(phenylmethoxy)-11,15-dioxa-16-azatetracyclo[7.7.1.02,7.014,17]heptadeca-1(16),2(7),3,5,14(17)-pentaene is sourced from PubChem (CID 155932152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).