(1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

C29H31NO6 — CID 11038287

IUPAC(1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
SMILESCOc1ccc(C2OC[C@H]3[C@@H](O2)[C@@H]2OC(c4ccc(OC)cc4)OC[C@@H]2N3Cc2ccccc2)cc1
InChIInChI=1S/C29H31NO6/c1-31-22-12-8-20(9-13-22)28-33-17-24-26(35-28)27-25(30(24)16-19-6-4-3-5-7-19)18-34-29(36-27)21-10-14-23(32-2)15-11-21/h3-15,24-29H,16-18H2,1-2H3/t24-,25-,26+,27+,28?,29?/m0/s1
InChIKeyNERGZHYBJPSJGG-OQYAIGMYSA-N
MW489.57 g/mol
LogP4.49
Rot. Bonds6

About (1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane

(1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (PubChem CID 11038287) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is (1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane.

Molecular Properties

Compound Name(1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
PubChem CID11038287
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name(1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
SMILESCOc1ccc(C2OC[C@H]3[C@@H](O2)[C@@H]2OC(c4ccc(OC)cc4)OC[C@@H]2N3Cc2ccccc2)cc1
InChIInChI=1S/C29H31NO6/c1-31-22-12-8-20(9-13-22)28-33-17-24-26(35-28)27-25(30(24)16-19-6-4-3-5-7-19)18-34-29(36-27)21-10-14-23(32-2)15-11-21/h3-15,24-29H,16-18H2,1-2H3/t24-,25-,26+,27+,28?,29?/m0/s1
InChIKeyNERGZHYBJPSJGG-OQYAIGMYSA-N
XLogP4.49
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane with MolForge

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Related Compounds

(2R,4aR,6R,7R,8R,8aR)-2-(4-methoxyphenyl)-6-methyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97302296
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159
(2S,4S,5S)-2-(4-methoxyphenyl)-4-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5-methyl-1,3-dioxane
CID 11825831
(6R,8S,8aS)-6-methoxy-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 59269860
(4aR,6R,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-thiolate
CID 102191031
2-[(4aR,6R,7S,7aR)-5-benzyl-7-fluoro-2-phenyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-6-yl]-N-methylacetamide
CID 118404473
[(4S,5S)-2-(4-methoxyphenyl)-5-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
CID 11221635
CID 59269508
CID 59269508
(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-2-naphthalen-2-yl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 101187095
(1R,2R,4R,7S,9S,12R)-8-[[2-[(1R,2R)-2-methoxycyclopentyl]selanylphenyl]methyl]-4,12-diphenyl-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane
CID 102070162
(4S,5R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-phenyl-1,3-dioxan-5-ol
CID 11313942
(2R,4aR,6S,7R,8S,8aR)-2-(4-methoxyphenyl)-8-phenylmethoxy-6-phenylsulfanyl-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10815834

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The IUPAC name of (1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane (CID 11038287) is (1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane.
What is the SMILES notation for (1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The canonical SMILES for (1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is COc1ccc(C2OC[C@H]3[C@@H](O2)[C@@H]2OC(c4ccc(OC)cc4)OC[C@@H]2N3Cc2ccccc2)cc1.
What is the InChIKey of (1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
The InChIKey is NERGZHYBJPSJGG-OQYAIGMYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-31-22-12-8-20(9-13-22)28-33-17-24-26(35-28)27-25(30(24)16-19-6-4-3-5-7-19)18-34-29(36-27)21-10-14-23(32-2)15-11-21/h3-15,24-29H,16-18H2,1-2H3/t24-,25-,26+,27+,28?,29?/m0/s1.
What are the key properties of (1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane?
(1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane has a molecular weight of 489.57 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,9S)-8-benzyl-4,12-bis(4-methoxyphenyl)-3,5,11,13-tetraoxa-8-azatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 11038287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).