(1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane

C39H51NO7 — CID 100930614

IUPAC(1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane
SMILESCC(C)(C)O[C@@H]1[C@@H]2[C@H]3[C@H](O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)ON2C[C@H]1OC(C)(C)C
InChIInChI=1S/C39H51NO7/c1-38(2,3)45-30-22-40-33(34(30)46-39(4,5)6)32-36(43-25-29-20-14-9-15-21-29)35(42-24-28-18-12-8-13-19-28)31(44-37(32)47-40)26-41-23-27-16-10-7-11-17-27/h7-21,30-37H,22-26H2,1-6H3/t30-,31-,32-,33+,34+,35-,36-,37-/m1/s1
InChIKeyLIXUTKNJSCZMQL-QEOKOMNASA-N
MW645.84 g/mol
LogP6.71
Rot. Bonds12

About (1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane

(1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane (PubChem CID 100930614) has the molecular formula C39H51NO7 and a molecular weight of 645.84 g/mol. Its IUPAC name is (1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Name(1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane
PubChem CID100930614
Molecular FormulaC39H51NO7
Molecular Weight645.84 g/mol
Exact Mass645.37
IUPAC Name(1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane
SMILESCC(C)(C)O[C@@H]1[C@@H]2[C@H]3[C@H](O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)ON2C[C@H]1OC(C)(C)C
InChIInChI=1S/C39H51NO7/c1-38(2,3)45-30-22-40-33(34(30)46-39(4,5)6)32-36(43-25-29-20-14-9-15-21-29)35(42-24-28-18-12-8-13-19-28)31(44-37(32)47-40)26-41-23-27-16-10-7-11-17-27/h7-21,30-37H,22-26H2,1-6H3/t30-,31-,32-,33+,34+,35-,36-,37-/m1/s1
InChIKeyLIXUTKNJSCZMQL-QEOKOMNASA-N
XLogP6.71
TPSA67.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.84
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane with MolForge

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Related Compounds

(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3R,4R,5R,6R)-2-(2-hydroxypropan-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101203720
1-[(1S,3R,4S,5R,6S,7S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]ethanone
CID 51350318
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2R,5R)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 154723148
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane?
The IUPAC name of (1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane (CID 100930614) is (1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for (1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for (1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane is CC(C)(C)O[C@@H]1[C@@H]2[C@H]3[C@H](O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)ON2C[C@H]1OC(C)(C)C.
What is the InChIKey of (1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane?
The InChIKey is LIXUTKNJSCZMQL-QEOKOMNASA-N. The full InChI is InChI=1S/C39H51NO7/c1-38(2,3)45-30-22-40-33(34(30)46-39(4,5)6)32-36(43-25-29-20-14-9-15-21-29)35(42-24-28-18-12-8-13-19-28)31(44-37(32)47-40)26-41-23-27-16-10-7-11-17-27/h7-21,30-37H,22-26H2,1-6H3/t30-,31-,32-,33+,34+,35-,36-,37-/m1/s1.
What are the key properties of (1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane?
(1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane has a molecular weight of 645.84 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,8R,10R,11S,12R)-3,4-bis[(2-methylpropan-2-yl)oxy]-11,12-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-7,9-dioxa-6-azatricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 100930614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).