2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene

C35H36N4O4 — CID 135979777

IUPAC2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene
SMILESC[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1c1cc2c3c(ncnn13)NCC2
InChIInChI=1S/C35H36N4O4/c1-35(42-22-27-15-9-4-10-16-27)32(29-19-28-17-18-36-34-31(28)39(29)38-24-37-34)43-30(23-40-20-25-11-5-2-6-12-25)33(35)41-21-26-13-7-3-8-14-26/h2-16,19,24,30,32-33H,17-18,20-23H2,1H3,(H,36,37,38)/t30-,32+,33-,35+/m1/s1
InChIKeyQYJMIASNGQUPDF-PZZMPUABSA-N
MW576.70 g/mol
LogP5.91
Rot. Bonds11

About 2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene

2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene (PubChem CID 135979777) has the molecular formula C35H36N4O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene.

Molecular Properties

Compound Name2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene
PubChem CID135979777
Molecular FormulaC35H36N4O4
Molecular Weight576.70 g/mol
Exact Mass576.27
IUPAC Name2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene
SMILESC[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1c1cc2c3c(ncnn13)NCC2
InChIInChI=1S/C35H36N4O4/c1-35(42-22-27-15-9-4-10-16-27)32(29-19-28-17-18-36-34-31(28)39(29)38-24-37-34)43-30(23-40-20-25-11-5-2-6-12-25)33(35)41-21-26-13-7-3-8-14-26/h2-16,19,24,30,32-33H,17-18,20-23H2,1H3,(H,36,37,38)/t30-,32+,33-,35+/m1/s1
InChIKeyQYJMIASNGQUPDF-PZZMPUABSA-N
XLogP5.91
TPSA79.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene with MolForge

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Related Compounds

4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine
CID 91333885
(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 157239005
7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine
CID 58013237
(2R,3S,4R,5R)-2,3-dimethyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 58759413
7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 58013249
(2S,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 118108846
(4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 163445838
2,4-dichloro-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]quinazoline
CID 155231821
7-[(3R,4R,5R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 166673154
2,4-dimethoxy-7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]quinazoline
CID 157314412
(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 165408602
5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 71135191

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene?
The IUPAC name of 2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene (CID 135979777) is 2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene.
What is the SMILES notation for 2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene?
The canonical SMILES for 2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene is C[C@@]1(OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1c1cc2c3c(ncnn13)NCC2.
What is the InChIKey of 2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene?
The InChIKey is QYJMIASNGQUPDF-PZZMPUABSA-N. The full InChI is InChI=1S/C35H36N4O4/c1-35(42-22-27-15-9-4-10-16-27)32(29-19-28-17-18-36-34-31(28)39(29)38-24-37-34)43-30(23-40-20-25-11-5-2-6-12-25)33(35)41-21-26-13-7-3-8-14-26/h2-16,19,24,30,32-33H,17-18,20-23H2,1H3,(H,36,37,38)/t30-,32+,33-,35+/m1/s1.
What are the key properties of 2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene?
2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene has a molecular weight of 576.70 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene is sourced from PubChem (CID 135979777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).