2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine

C45H53NO11 — CID 135009737

IUPAC2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(CO[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccn3)O[C@@H]2O1
InChIInChI=1S/C45H53NO11/c1-44(2)54-37-35(53-43-41(39(37)55-44)56-45(3,4)57-43)29-51-42-40(50-27-33-22-14-15-23-46-33)38(49-26-32-20-12-7-13-21-32)36(48-25-31-18-10-6-11-19-31)34(52-42)28-47-24-30-16-8-5-9-17-30/h5-23,34-43H,24-29H2,1-4H3/t34?,35?,36-,37+,38?,39?,40?,41?,42-,43-/m1/s1
InChIKeyCEXXHJKBNKLROQ-KVUQRYIHSA-N
MW783.92 g/mol
LogP6.49
Rot. Bonds16

About 2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine

2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine (PubChem CID 135009737) has the molecular formula C45H53NO11 and a molecular weight of 783.92 g/mol. Its IUPAC name is 2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine.

Molecular Properties

Compound Name2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine
PubChem CID135009737
Molecular FormulaC45H53NO11
Molecular Weight783.92 g/mol
Exact Mass783.36
IUPAC Name2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(CO[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccn3)O[C@@H]2O1
InChIInChI=1S/C45H53NO11/c1-44(2)54-37-35(53-43-41(39(37)55-44)56-45(3,4)57-43)29-51-42-40(50-27-33-22-14-15-23-46-33)38(49-26-32-20-12-7-13-21-32)36(48-25-31-18-10-6-11-19-31)34(52-42)28-47-24-30-16-8-5-9-17-30/h5-23,34-43H,24-29H2,1-4H3/t34?,35?,36-,37+,38?,39?,40?,41?,42-,43-/m1/s1
InChIKeyCEXXHJKBNKLROQ-KVUQRYIHSA-N
XLogP6.49
TPSA114.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.92
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine?
The IUPAC name of 2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine (CID 135009737) is 2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine.
What is the SMILES notation for 2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine?
The canonical SMILES for 2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine is CC1(C)OC2C3OC(C)(C)O[C@H]3C(CO[C@@H]3OC(COCc4ccccc4)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccn3)O[C@@H]2O1.
What is the InChIKey of 2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine?
The InChIKey is CEXXHJKBNKLROQ-KVUQRYIHSA-N. The full InChI is InChI=1S/C45H53NO11/c1-44(2)54-37-35(53-43-41(39(37)55-44)56-45(3,4)57-43)29-51-42-40(50-27-33-22-14-15-23-46-33)38(49-26-32-20-12-7-13-21-32)36(48-25-31-18-10-6-11-19-31)34(52-42)28-47-24-30-16-8-5-9-17-30/h5-23,34-43H,24-29H2,1-4H3/t34?,35?,36-,37+,38?,39?,40?,41?,42-,43-/m1/s1.
What are the key properties of 2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine?
2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine has a molecular weight of 783.92 g/mol, XLogP of 6.49, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl]oxymethyl]pyridine is sourced from PubChem (CID 135009737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).